[{ "nsites": 2, "MP_id": "mp-406", "formula": "CdTe", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_CdTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58049631\n_cell_length_b 4.58049631\n_cell_length_c 4.58049631\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdTe\n_chemical_formula_sum 'Cd1 Te1'\n_cell_volume 67.95518727\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.00000000 0.00000000 0.00000000 1\n Te Te1 1 0.25000000 0.25000000 0.25000000 1\n", "ecut": 51, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "63f721ceaa49246271c7eb307fabe70e", "9bb5366eae1a3c4e0525d0dc9941a6c5" ] }, "dte_output": { "eps_inf": [ [ 9.346630493947487, 3.115306891034954e-15, 3.115306891034954e-15 ], [ 3.115306891034954e-15, 9.346630493947485, 0 ], [ 3.115306891034954e-15, 0, 9.346630493947485 ] ], "dte": [ [ [ 1.6159613913329206e-8, 1.7950445073748053e-8, 1.7950445073748053e-8 ], [ 1.7950463248671606e-8, 1.7950465061985207e-8, -112.22362129408806 ], [ 1.7950463248671606e-8, -112.22362129408806, 1.7950465061985207e-8 ] ], [ [ 1.7950465061985207e-8, 1.7950463248671606e-8, -112.22362129408806 ], [ 1.7950445073748053e-8, 1.6159613913329206e-8, 1.7950445073748053e-8 ], [ -112.22362129408806, 1.7950463248671606e-8, 1.7950465061985207e-8 ] ], [ [ 1.7950465061985207e-8, -112.22362129408806, 1.7950463248671606e-8 ], [ -112.22362129408806, 1.7950465061985207e-8, 1.7950463248671606e-8 ], [ 1.7950445073748053e-8, 1.7950445073748053e-8, 1.6159613913329206e-8 ] ] ] } },{ "nsites": 22, "MP_id": "mp-7664", "formula": "Na6ZnO4", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_Na6ZnO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.56200000\n_cell_length_b 7.56200000\n_cell_length_c 5.85900000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na6ZnO4\n_chemical_formula_sum 'Na12 Zn2 O8'\n_cell_volume 290.15327414\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.92600001 0.46300000 0.13600000 1\n Na Na1 1 0.46300000 0.53699999 0.63600000 1\n Na Na2 1 0.14140000 0.85860000 0.96400000 1\n Na Na3 1 0.28280000 0.14140000 0.46400000 1\n Na Na4 1 0.85860000 0.71720000 0.46400000 1\n Na Na5 1 0.14140000 0.28280000 0.96400000 1\n Na Na6 1 0.71720000 0.85860000 0.96400000 1\n Na Na7 1 0.85860000 0.14140000 0.46400000 1\n Na Na8 1 0.53699999 0.46300000 0.13600000 1\n Na Na9 1 0.07399999 0.53699999 0.63600000 1\n Na Na10 1 0.46300000 0.92600001 0.63600000 1\n Na Na11 1 0.53699999 0.07399999 0.13600000 1\n Zn Zn12 1 0.66666667 0.33333333 0.75000000 1\n Zn Zn13 1 0.33333333 0.66666667 0.25000000 1\n O O14 1 0.18950000 0.81050000 0.35800000 1\n O O15 1 0.37900000 0.18950000 0.85800000 1\n O O16 1 0.33333333 0.66666667 0.90200000 1\n O O17 1 0.66666667 0.33333333 0.40200000 1\n O O18 1 0.81050000 0.18950000 0.85800000 1\n O O19 1 0.62100000 0.81050000 0.35800000 1\n O O20 1 0.18950000 0.37900000 0.35800000 1\n O O21 1 0.81050000 0.62100000 0.85800000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 6 ], "pseudopotential_md5": [ "46c0edc0dbb85158a81fb84cd55fe3e3", "b7208972faba33e3ca323724c93f623b", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.5556287191021214, 3.6480936462365056e-16, 4.432442037893823e-28 ], [ 1.7963555085877507e-16, 3.555628719129788, -7.677214811277792e-28 ], [ -4.432442037893822e-28, -7.677214811277792e-28, 3.479820519162896 ] ], "dte": [ [ [ 0, 0, -0.21804634944428264 ], [ 0, 0, 1.8026200637649274e-10 ], [ -0.2180463494442827, 1.8026200637649274e-10, 0 ] ], [ [ 0, 0, 1.8026196172160431e-10 ], [ 0, 0, -0.21804634923849459 ], [ 1.802620179000526e-10, -0.21804634923849459, 0 ] ], [ [ -0.21804634944428264, 1.8026197761091365e-10, 0 ], [ 1.802620179000526e-10, -0.21804634923849459, 0 ], [ 0, 0, -0.8715716942723792 ] ] ] } },{ "nsites": 10, "MP_id": "mp-13868", "formula": "PdF4", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Fdd2", "space_group_number": 43, "input_params": { "structure": "# generated using pymatgen\ndata_PdF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.46221530\n_cell_length_b 5.46221530\n_cell_length_c 5.50414628\n_cell_angle_alpha 106.40565689\n_cell_angle_beta 106.40565689\n_cell_angle_gamma 115.51779415\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PdF4\n_chemical_formula_sum 'Pd2 F8'\n_cell_volume 125.72796845\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n F F0 1 0.56000000 0.27800000 0.31600000 1\n F F1 1 0.96200000 0.24400000 0.68400000 1\n F F2 1 0.97500000 0.21100000 0.18600000 1\n F F3 1 0.02500000 0.78900000 0.81400000 1\n F F4 1 0.46100000 0.72500000 0.68600000 1\n F F5 1 0.03900000 0.77500000 0.31400000 1\n F F6 1 0.49400000 0.71200000 0.18400000 1\n F F7 1 0.52800000 0.31000000 0.81600000 1\n Pd Pd8 1 0.75500000 0.75500000 0.00000000 1\n Pd Pd9 1 0.00500000 0.50500000 0.50000000 1\n", "ecut": 41, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 7 ], "pseudopotential_md5": [ "82c09b18983741da05a8b805736f3791", "3d3255ca203cc592995389f8bc27ae3a" ] }, "dte_output": { "eps_inf": [ [ 6.638337227950646, 4.2095101388700007e-16, 0 ], [ 5.911816403644945e-16, 6.540082641762598, 0 ], [ -3.68926715951601e-16, 0, 4.492974569061747 ] ], "dte": [ [ [ 0, 1.8157531202131072e-7, 121.65504054239375 ], [ 1.8157530047134402e-7, 0, 0 ], [ 121.65504054239375, 0, 0 ] ], [ [ 1.8157530047134402e-7, 0, 0 ], [ 0, 0, 43.324279739657214 ], [ 0, 43.324279739657214, -8.294110489456032e-8 ] ], [ [ 121.65504054239372, 0, 0 ], [ 0, 43.324279739657214, -8.294111526056373e-8 ], [ 0, -8.294110543713026e-8, 4.806809074218118 ] ] ] } },{ "nsites": 22, "MP_id": "mp-560398", "formula": "K2Zn(GeO3)2", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "C222_1", "space_group_number": 20, "input_params": { "structure": "# generated using pymatgen\ndata_K2Zn(GeO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.83773924\n_cell_length_b 5.83773924\n_cell_length_c 10.80780000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 113.97333126\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2Zn(GeO3)2\n_chemical_formula_sum 'K4 Zn2 Ge4 O12'\n_cell_volume 336.54782692\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.17190000 0.14870000 0.63990000 1\n Ge Ge1 1 0.85130000 0.82810000 0.86010000 1\n Ge Ge2 1 0.82810000 0.85130000 0.13990000 1\n Ge Ge3 1 0.14870000 0.17190000 0.36010000 1\n K K4 1 0.56210000 0.21730000 0.92890000 1\n K K5 1 0.78270000 0.43790000 0.57110000 1\n K K6 1 0.43790000 0.78270000 0.42890000 1\n K K7 1 0.21730000 0.56210000 0.07110000 1\n O O8 1 0.28930000 0.47550000 0.62280000 1\n O O9 1 0.03380000 0.38860000 0.32760000 1\n O O10 1 0.38860000 0.03380000 0.67240000 1\n O O11 1 0.71070000 0.52450000 0.12280000 1\n O O12 1 0.99840000 0.99840000 0.50000000 1\n O O13 1 0.96620000 0.61140000 0.82760000 1\n O O14 1 0.92990000 0.07010000 0.75000000 1\n O O15 1 0.61140000 0.96620000 0.17240000 1\n O O16 1 0.00160000 0.00160000 0.00000000 1\n O O17 1 0.07010000 0.92990000 0.25000000 1\n O O18 1 0.52450000 0.71070000 0.87720000 1\n O O19 1 0.47550000 0.28930000 0.37720000 1\n Zn Zn20 1 0.69840000 0.30160000 0.75000000 1\n Zn Zn21 1 0.30160000 0.69840000 0.25000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 6, 3 ], "pseudopotential_md5": [ "c6b0962d933b720a5ffb128db228a418", "eda19c81798c3b8849a5539ee0299160", "6a67bb186574a0a5520a65058db4c223", "b7208972faba33e3ca323724c93f623b" ] }, "dte_output": { "eps_inf": [ [ 3.456790347380669, 0, 0 ], [ 0, 3.3416015058564783, 0 ], [ 0, 0, 3.600920408219858 ] ], "dte": [ [ [ 0, 0, 1.1725971751418108e-7 ], [ 0, 0, 6.832932293493194 ], [ 1.1725971797291243e-7, 6.832932293493193, 0 ] ], [ [ 0, 0, 6.832932293493194 ], [ 0, 0, -2.777612217107854e-7 ], [ 6.832932293493193, -2.777612217107854e-7, 0 ] ], [ [ 1.172597174112933e-7, 6.832932293493193, 0 ], [ 6.832932293493193, -2.777612226906979e-7, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 14, "MP_id": "mp-18741", "formula": "RbLiCrO4", "crystal_system": "trigonal", "point_group": "3m", "space_group": "P31c", "space_group_number": 159, "input_params": { "structure": "# generated using pymatgen\ndata_RbLiCrO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.42300000\n_cell_length_b 5.42300000\n_cell_length_c 9.16100000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbLiCrO4\n_chemical_formula_sum 'Rb2 Li2 Cr2 O8'\n_cell_volume 233.32040595\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.00000000 0.00000000 0.47493741 1\n Rb Rb1 1 0.00000000 0.00000000 0.97493741 1\n Li Li2 1 0.33333333 0.66666667 0.29137190 1\n Li Li3 1 0.66666667 0.33333333 0.79137190 1\n Cr Cr4 1 0.66666667 0.33333333 0.18023630 1\n Cr Cr5 1 0.33333333 0.66666667 0.68023630 1\n O O6 1 0.35104558 0.38920225 0.73730389 1\n O O7 1 0.03815667 0.64895442 0.73730389 1\n O O8 1 0.61079775 0.96184333 0.73730389 1\n O O9 1 0.96184333 0.61079775 0.23730389 1\n O O10 1 0.33333333 0.66666667 0.50174479 1\n O O11 1 0.64895442 0.03815667 0.23730389 1\n O O12 1 0.38920225 0.35104558 0.23730389 1\n O O13 1 0.66666667 0.33333333 0.00174479 1\n", "ecut": 47, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 7, 7, 4 ], "pseudopotential_md5": [ "a21faa11481294a715e109d32908b245", "95920038c34b571d4602d3c8edc376fd", "7e1a89aee3f5b7048296b2e3460273b3", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.7715246983333666, 0, -9.657398665625026e-30 ], [ 0, 2.771524698326968, 1.6727105157780212e-29 ], [ 9.657398665625025e-30, 1.6727105157780212e-29, 2.8166698246287964 ] ], "dte": [ [ [ 2.070126852036016e-16, 1.1269245704025679, 0.9467674286168868 ], [ 1.1269245704025677, 2.603044816254601e-16, -4.1225318506181306e-11 ], [ 0.9467674286168868, -4.122535708910645e-11, 0 ] ], [ [ 1.1269245704025677, -3.724343947625138e-16, -4.122540592595262e-11 ], [ -2.0701268520385082e-16, -1.1269245704066382, 0.9467674285727042 ], [ -4.122540592595262e-11, 0.9467674285727036, 0 ] ], [ [ 0.9467674286168868, -4.122535708910645e-11, 0 ], [ -4.122533164916897e-11, 0.9467674285727036, 0 ], [ 0, 0, -3.114314323303256 ] ] ] } },{ "nsites": 12, "MP_id": "mp-9064", "formula": "RbTe", "crystal_system": "hexagonal", "point_group": "-6m2", "space_group": "P-62m", "space_group_number": 189, "input_params": { "structure": "# generated using pymatgen\ndata_RbTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.93500000\n_cell_length_b 9.93500000\n_cell_length_c 6.62700000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbTe\n_chemical_formula_sum 'Rb6 Te6'\n_cell_volume 566.47838771\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.67300000 0.00000000 0.00000000 1\n Rb Rb1 1 0.32700000 0.32700000 0.00000000 1\n Rb Rb2 1 0.00000000 0.67300000 0.00000000 1\n Rb Rb3 1 0.29000000 0.00000000 0.50000000 1\n Rb Rb4 1 0.71000000 0.71000000 0.50000000 1\n Rb Rb5 1 0.00000000 0.29000000 0.50000000 1\n Te Te6 1 0.00000000 0.00000000 0.21000000 1\n Te Te7 1 0.00000000 0.00000000 0.79000000 1\n Te Te8 1 0.33333333 0.66666667 0.29000000 1\n Te Te9 1 0.33333333 0.66666667 0.71000000 1\n Te Te10 1 0.66666667 0.33333333 0.71000000 1\n Te Te11 1 0.66666667 0.33333333 0.29000000 1\n", "ecut": 40, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 6, 6, 8 ], "pseudopotential_md5": [ "a21faa11481294a715e109d32908b245", "9bb5366eae1a3c4e0525d0dc9941a6c5" ] }, "dte_output": { "eps_inf": [ [ 3.469434946111179, -7.59425507161396e-12, -5.060612986271921e-28 ], [ -7.594395375101892e-12, 3.4694349461330605, 0 ], [ -5.060612986271921e-28, 0, 6.070500050216416 ] ], "dte": [ [ [ -1.4253209723591453e-11, 1.1245900557561601, 0 ], [ 1.1245900557561601, 2.1649348980190553e-12, 0 ], [ 0, 0, 0 ] ], [ [ 1.12459005575616, 2.165323476077674e-12, 0 ], [ 2.1654344983801366e-12, -1.1245900557551525, 0 ], [ 0, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 8, "MP_id": "mp-997035", "formula": "CuO2F", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "C222_1", "space_group_number": 20, "input_params": { "structure": "# generated using pymatgen\ndata_CuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94792000\n_cell_length_b 5.20085003\n_cell_length_c 5.20085003\n_cell_angle_alpha 103.51010249\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuO2F\n_chemical_formula_sum 'Cu2 O4 F2'\n_cell_volume 103.83173934\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.00000000 0.28378000 0.28378000 1\n Cu Cu1 1 0.50000000 0.71622000 0.71622000 1\n F F2 1 0.75000000 0.39149000 0.60851000 1\n F F3 1 0.25000000 0.60851000 0.39149000 1\n O O4 1 0.28058000 0.21342000 0.98622000 1\n O O5 1 0.21942000 0.01378000 0.78658000 1\n O O6 1 0.78058000 0.78658000 0.01378000 1\n O O7 1 0.71942000 0.98622000 0.21342000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 9, 7, 7 ], "pseudopotential_md5": [ "b0d81a5826bd6cd72c8cc71f12f95127", "82c09b18983741da05a8b805736f3791", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 9.941971122517305, 0, 0 ], [ 0, 3.2819813438858625, 0 ], [ 0, 0, 9.409960704135333 ] ], "dte": [ [ [ 0, 0, 1.32978070759475e-8 ], [ 0, 0, -15.33903829287658 ], [ 1.3297807819386082e-8, -15.33903829287658, 0 ] ], [ [ 0, 0, -15.33903829287658 ], [ 0, 0, -2.1404957210764348e-8 ], [ -15.33903829287658, -2.1404958697641503e-8, 0 ] ], [ [ 1.3297806496578102e-8, -15.33903829287658, 0 ], [ -15.33903829287658, -2.1404957909095562e-8, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 8, "MP_id": "mp-625054", "formula": "AlHO2", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Cmc2_1", "space_group_number": 36, "input_params": { "structure": "# generated using pymatgen\ndata_AlHO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.86840000\n_cell_length_b 3.69490000\n_cell_length_c 6.28205543\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 103.19706946\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlHO2\n_chemical_formula_sum 'Al2 H2 O4'\n_cell_volume 64.82171706\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.32080000 0.25000000 0.64160000 1\n Al Al1 1 0.67920000 0.75000000 0.35840000 1\n H H2 1 0.97720000 0.43165500 0.95440000 1\n H H3 1 0.02280000 0.93165500 0.04560000 1\n O O4 1 0.70570000 0.25000000 0.41140000 1\n O O5 1 0.29430000 0.75000000 0.58860000 1\n O O6 1 0.91660000 0.25000000 0.83320000 1\n O O7 1 0.08340000 0.75000000 0.16680000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 10, 8, 5 ], "pseudopotential_md5": [ "78862c5e78a128cf554d81281cb3e435", "0fc3e6344aabf33cd3c7209e54d0eebd", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.83202374, 0, 0 ], [ 0, 2.90037265, 0 ], [ 0, 0, 2.91134336 ] ], "dte": [ [ [ 0, 0, 0.11317630863559014 ], [ 0, 0, -0.000669225289220643 ], [ 0.1131763086355899, -0.0006692252892205306, 0 ] ], [ [ 0, 0, -0.0006692252892206918 ], [ 0, 0, -1.2045599500960946 ], [ -0.0006692252892205918, -1.2045599500960946, 0 ] ], [ [ 0.11317630863559014, -0.0006692252892207092, 0 ], [ -0.0006692252892206309, -1.2045599500960946, 0 ], [ 0, 0, -0.5975131721058555 ] ] ] } },{ "nsites": 60, "MP_id": "mp-561385", "formula": "SrTeO3", "crystal_system": "monoclinic", "point_group": "2", "space_group": "C2", "space_group_number": 5, "input_params": { "structure": "# generated using pymatgen\ndata_SrTeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.89699991\n_cell_length_b 14.38100618\n_cell_length_c 14.54233720\n_cell_angle_alpha 63.68887737\n_cell_angle_beta 78.30201688\n_cell_angle_gamma 78.16889841\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrTeO3\n_chemical_formula_sum 'Sr12 Te12 O36'\n_cell_volume 1073.17708773\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O0 1 0.91500000 0.04760000 0.14600000 1\n O O1 1 0.97710000 0.72980000 0.93060000 1\n O O2 1 0.09200000 0.24220000 0.11560000 1\n O O3 1 0.55780000 0.47850000 0.34590000 1\n O O4 1 0.78420000 0.69390000 0.42530000 1\n O O5 1 0.35130000 0.56630000 0.01650000 1\n O O6 1 0.10860000 0.95240000 0.85400000 1\n O O7 1 0.44980000 0.75780000 0.88440000 1\n O O8 1 0.11410000 0.01950000 0.31690000 1\n O O9 1 0.01110000 0.53170000 0.37890000 1\n O O10 1 0.35490000 0.34520000 0.56240000 1\n O O11 1 0.99470000 0.18430000 0.42950000 1\n O O12 1 0.47930000 0.87730000 0.02210000 1\n O O13 1 0.54900000 0.10480000 0.78420000 1\n O O14 1 0.45840000 0.17880000 0.45480000 1\n O O15 1 0.90340000 0.30610000 0.57470000 1\n O O16 1 0.14430000 0.61690000 0.77070000 1\n O O17 1 0.97730000 0.40030000 0.24670000 1\n O O18 1 0.60850000 0.81570000 0.57050000 1\n O O19 1 0.38220000 0.52150000 0.65410000 1\n O O20 1 0.37870000 0.12270000 0.97790000 1\n O O21 1 0.36500000 0.18740000 0.27880000 1\n O O22 1 0.88640000 0.84800000 0.11320000 1\n O O23 1 0.65060000 0.98690000 0.33710000 1\n O O24 1 0.93410000 0.43370000 0.98350000 1\n O O25 1 0.97460000 0.01310000 0.66290000 1\n O O26 1 0.26250000 0.65480000 0.43760000 1\n O O27 1 0.92170000 0.46830000 0.62110000 1\n O O28 1 0.53190000 0.38310000 0.22930000 1\n O O29 1 0.84760000 0.15200000 0.88680000 1\n O O30 1 0.09200000 0.82120000 0.54520000 1\n O O31 1 0.43800000 0.89520000 0.21580000 1\n O O32 1 0.45050000 0.98050000 0.68310000 1\n O O33 1 0.62430000 0.59970000 0.75330000 1\n O O34 1 0.63750000 0.27020000 0.06940000 1\n O O35 1 0.83120000 0.81260000 0.72120000 1\n Sr Sr36 1 0.95744000 0.63903000 0.60629000 1\n Sr Sr37 1 0.78178000 0.61693000 0.88951000 1\n Sr Sr38 1 0.20276000 0.36097000 0.39371000 1\n Sr Sr39 1 0.09390000 0.00000000 0.00000000 1\n Sr Sr40 1 0.68713000 0.90320000 0.84414000 1\n Sr Sr41 1 0.43103000 0.82704000 0.41850000 1\n Sr Sr42 1 0.28822000 0.38307000 0.11049000 1\n Sr Sr43 1 0.43447000 0.09680000 0.15586000 1\n Sr Sr44 1 0.28151000 0.79256000 0.72142000 1\n Sr Sr45 1 0.60340000 0.50000000 0.50000000 1\n Sr Sr46 1 0.67657000 0.17296000 0.58150000 1\n Sr Sr47 1 0.79549000 0.20744000 0.27858000 1\n Te Te48 1 0.59247000 0.80998000 0.14820000 1\n Te Te49 1 0.81017000 0.89326000 0.58116000 1\n Te Te50 1 0.07338000 0.33428000 0.65256000 1\n Te Te51 1 0.06022000 0.66572000 0.34744000 1\n Te Te52 1 0.69088000 0.48593000 0.22079000 1\n Te Te53 1 0.93096000 0.29776000 0.00072000 1\n Te Te54 1 0.28459000 0.10674000 0.41884000 1\n Te Te55 1 0.17192000 0.05155000 0.72141000 1\n Te Te56 1 0.55065000 0.19002000 0.85180000 1\n Te Te57 1 0.94488000 0.94845000 0.27859000 1\n Te Te58 1 0.39760000 0.51407000 0.77921000 1\n Te Te59 1 0.22944000 0.70224000 0.99928000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 3, 3 ], "pseudopotential_md5": [ "6a67bb186574a0a5520a65058db4c223", "9260f71663173a4ca5a763931b7ca0c9", "9bb5366eae1a3c4e0525d0dc9941a6c5" ] }, "dte_output": { "eps_inf": [ [ 3.51578013701445, 4.84742801454274e-12, 0.100568839643823 ], [ 4.84755319679478e-12, 3.64002780647413, 3.04134998521561e-12 ], [ 0.100568839643823, 3.04134495365815e-12, 3.41991081911424 ] ], "dte": [ [ [ 0, -0.21045183966646808, 0 ], [ -0.21045183966646785, 0.0018301715646388864, -0.004602109237600859 ], [ 0, -0.004602109237600931, 0 ] ], [ [ -0.21045183966646785, 0.001830171564638948, -0.004602109237600931 ], [ 0.0018301715646389283, -1.2786489827624796, 0.0008022404444917511 ], [ -0.004602109237600956, 0.0008022404444916777, 0.8431092831898518 ] ], [ [ 0, -0.004602109237600981, 0 ], [ -0.004602109237600956, 0.0008022404444915408, 0.8431092831898518 ], [ 0, 0.8431092831898518, 0 ] ] ] } },{ "nsites": 9, "MP_id": "mp-38975", "formula": "PNO", "crystal_system": "trigonal", "point_group": "3", "space_group": "P3_2", "space_group_number": 145, "input_params": { "structure": "# generated using pymatgen\ndata_PNO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75700007\n_cell_length_b 4.75700007\n_cell_length_c 4.75700000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PNO\n_chemical_formula_sum 'P3 N3 O3'\n_cell_volume 93.22450760\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 1 0.00000000 0.47240000 0.33333300 1\n P P1 1 0.52760000 0.52760000 0.99999967 1\n P P2 1 0.47240000 1.00000000 0.66666633 1\n N N3 1 0.40530000 0.26690000 0.78260000 1\n N N4 1 0.86160000 0.59470000 0.11593333 1\n N N5 1 0.73310000 0.13840000 0.44926667 1\n O O6 1 0.13840000 0.73310000 0.55073300 1\n O O7 1 0.26690000 0.40530000 0.21739967 1\n O O8 1 0.59470000 0.86160000 0.88406633 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 7, 7, 7 ], "pseudopotential_md5": [ "8f0c7b8a958a80a8fb54c5edbccaafb8", "e138216fe41ba3e27e637b05d9f4fd1d", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.39596674227945, -2.2868834068848e-16, 0 ], [ -2.22044604925031e-16, 3.39596674227731, 0 ], [ 0, 0, 3.28519710928149 ] ], "dte": [ [ [ 1.841749073244801, -1.1713717428474966, 0.11182828095755089 ], [ -1.1713717428474941, -1.8417490725321286, 8.47848123644728e-10 ], [ 0.11182828095755089, 8.47848123644728e-10, 6.960155290757041e-10 ] ], [ [ -1.1713717428474941, -1.8417490725321286, 8.478481280911459e-10 ], [ -1.8417490725321286, 1.1713717424359387, 0.11182828193646148 ], [ 8.478481328946499e-10, 0.11182828193646148, -4.018447530718377e-10 ] ], [ [ 0.11182828095755089, 8.478481487392031e-10, 6.960155290757041e-10 ], [ 8.478481328946499e-10, 0.11182828193646148, -4.018447530718377e-10 ], [ 6.960155290757041e-10, -4.018447530718377e-10, -1.8828196140304745 ] ] ] } },{ "nsites": 42, "MP_id": "mp-5730", "formula": "Ba(BO2)2", "crystal_system": "trigonal", "point_group": "3m", "space_group": "R3c", "space_group_number": 161, "input_params": { "structure": "# generated using pymatgen\ndata_Ba(BO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.37458025\n_cell_length_b 8.37458025\n_cell_length_c 8.37458025\n_cell_angle_alpha 96.85163777\n_cell_angle_beta 96.85163777\n_cell_angle_gamma 96.85163777\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(BO2)2\n_chemical_formula_sum 'Ba6 B12 O24'\n_cell_volume 573.64379341\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.95010000 0.90660000 0.12350000 1\n B B1 1 0.90660000 0.12350000 0.95010000 1\n B B2 1 0.12350000 0.95010000 0.90660000 1\n B B3 1 0.45010000 0.62350000 0.40660000 1\n B B4 1 0.62350000 0.40660000 0.45010000 1\n B B5 1 0.40660000 0.45010000 0.62350000 1\n B B6 1 0.73380000 0.87800000 0.65300000 1\n B B7 1 0.65300000 0.73380000 0.87800000 1\n B B8 1 0.87800000 0.65300000 0.73380000 1\n B B9 1 0.15300000 0.37800000 0.23380000 1\n B B10 1 0.23380000 0.15300000 0.37800000 1\n B B11 1 0.37800000 0.23380000 0.15300000 1\n Ba Ba12 1 0.62077000 0.97610900 0.25663100 1\n Ba Ba13 1 0.97610900 0.25663100 0.62077000 1\n Ba Ba14 1 0.25663100 0.62077000 0.97610900 1\n Ba Ba15 1 0.12077000 0.75663100 0.47610900 1\n Ba Ba16 1 0.75663100 0.47610900 0.12077000 1\n Ba Ba17 1 0.47610900 0.12077000 0.75663100 1\n O O18 1 0.53680000 0.37190000 0.57870000 1\n O O19 1 0.57870000 0.53680000 0.37190000 1\n O O20 1 0.37190000 0.57870000 0.53680000 1\n O O21 1 0.07870000 0.87190000 0.03680000 1\n O O22 1 0.03680000 0.07870000 0.87190000 1\n O O23 1 0.87190000 0.03680000 0.07870000 1\n O O24 1 0.71760000 0.00080000 0.57010000 1\n O O25 1 0.57010000 0.71760000 0.00080000 1\n O O26 1 0.00080000 0.57010000 0.71760000 1\n O O27 1 0.07010000 0.50080000 0.21760000 1\n O O28 1 0.21760000 0.07010000 0.50080000 1\n O O29 1 0.50080000 0.21760000 0.07010000 1\n O O30 1 0.63480000 0.85090000 0.77460000 1\n O O31 1 0.77460000 0.63480000 0.85090000 1\n O O32 1 0.85090000 0.77460000 0.63480000 1\n O O33 1 0.27460000 0.35090000 0.13480000 1\n O O34 1 0.13480000 0.27460000 0.35090000 1\n O O35 1 0.35090000 0.13480000 0.27460000 1\n O O36 1 0.32470000 0.40260000 0.73790000 1\n O O37 1 0.73790000 0.32470000 0.40260000 1\n O O38 1 0.40260000 0.73790000 0.32470000 1\n O O39 1 0.23790000 0.90260000 0.82470000 1\n O O40 1 0.82470000 0.23790000 0.90260000 1\n O O41 1 0.90260000 0.82470000 0.23790000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "a56ac0da7a5d90a8a4b533ffd7c59980", "a2f3b9aee48643a5d01b61fb839f4a0c", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.99466308100728, 0, 0 ], [ 0, 2.99466308102159, 2.22044604925031e-16 ], [ 0, 0, 2.55542291074419 ] ], "dte": [ [ [ 0, 3.011371956225821, 0.049535824950461535 ], [ 3.011371956225821, 0, 0 ], [ 0.04953582495046177, 0, 0 ] ], [ [ 3.011371956225821, 0, 0 ], [ 0, -3.0113719562474235, 0.049535824950816855 ], [ 0, 0.049535824950816855, 0 ] ], [ [ 0.04953582495046177, 0, 0 ], [ 0, 0.04953582495081735, 0 ], [ 0, 0, -0.14275828478367514 ] ] ] } },{ "nsites": 18, "MP_id": "mp-13666", "formula": "Ti(PS3)2", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Fdd2", "space_group_number": 43, "input_params": { "structure": "# generated using pymatgen\ndata_Ti(PS3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.57462098\n_cell_length_b 6.57462098\n_cell_length_c 11.39199088\n_cell_angle_alpha 100.64732810\n_cell_angle_beta 100.64732810\n_cell_angle_gamma 111.08259417\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti(PS3)2\n_chemical_formula_sum 'Ti2 P4 S12'\n_cell_volume 434.27739387\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 1 0.63870000 0.01130000 0.38140000 1\n P P1 1 0.26130000 0.38870000 0.88140000 1\n P P2 1 0.62010000 0.49270000 0.88140000 1\n P P3 1 0.74270000 0.37010000 0.38140000 1\n S S4 1 0.18430000 0.65610000 0.85280000 1\n S S5 1 0.66850000 0.19670000 0.85280000 1\n S S6 1 0.55950000 0.01110000 0.54300000 1\n S S7 1 0.98350000 0.53190000 0.54300000 1\n S S8 1 0.78190000 0.73350000 0.04300000 1\n S S9 1 0.26110000 0.30950000 0.04300000 1\n S S10 1 0.85030000 0.40470000 0.22520000 1\n S S11 1 0.37490000 0.82050000 0.22520000 1\n S S12 1 0.07050000 0.12490000 0.72520000 1\n S S13 1 0.65470000 0.60030000 0.72520000 1\n S S14 1 0.90610000 0.93430000 0.35280000 1\n S S15 1 0.44670000 0.41850000 0.35280000 1\n Ti Ti16 1 0.85010000 0.35010000 0.70020000 1\n Ti Ti17 1 0.60010000 0.60010000 0.20020000 1\n", "ecut": 42, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 4 ], "pseudopotential_md5": [ "8f0c7b8a958a80a8fb54c5edbccaafb8", "d04d977d2ded0820968bcc89f46eb36a", "885941e06f6990d6ee519109f9be668e" ] }, "dte_output": { "eps_inf": [ [ 5.56934216304668, 0, 0 ], [ 0, 7.09669892448667, 0 ], [ 0, 0, 8.98445125952121 ] ], "dte": [ [ [ -0.05542625715676142, 0, -13.089401753878262 ], [ 0, -0.09763782238930088, 0 ], [ -13.08940175387824, 0, 0.20852793216562931 ] ], [ [ 0, -0.09763782238930628, 0 ], [ -0.0976378223893109, 0, -61.62056301358763 ], [ 0, -61.62056301358763, 0 ] ], [ [ -13.08940175387824, 0, 0.20852793216563031 ], [ 0, -61.62056301358763, 0 ], [ 0.2085279321656149, 0, 95.36147846143086 ] ] ] } },{ "nsites": 9, "MP_id": "mp-769218", "formula": "Ni(PS3)2", "crystal_system": "monoclinic", "point_group": "2", "space_group": "C2", "space_group_number": 5, "input_params": { "structure": "# generated using pymatgen\ndata_Ni(PS3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.77702826\n_cell_length_b 5.77702826\n_cell_length_c 6.88128377\n_cell_angle_alpha 97.81924832\n_cell_angle_beta 97.81924832\n_cell_angle_gamma 119.92212204\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni(PS3)2\n_chemical_formula_sum 'Ni1 P2 S6'\n_cell_volume 191.55215660\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.66695400 0.33304600 0.00000000 1\n P P1 1 0.05310600 0.05329900 0.16318300 1\n P P2 1 0.94670100 0.94689400 0.83681700 1\n S S3 1 0.43540000 0.11053100 0.23462500 1\n S S4 1 0.28453400 0.24855000 0.76638400 1\n S S5 1 0.88946900 0.56460000 0.76537500 1\n S S6 1 0.03966800 0.40048700 0.23473200 1\n S S7 1 0.59951300 0.96033200 0.76526800 1\n S S8 1 0.75145000 0.71546600 0.23361600 1\n", "ecut": 49, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 6 ], "pseudopotential_md5": [ "154c27db734b14e0dd500c29763a022f", "8f0c7b8a958a80a8fb54c5edbccaafb8", "d04d977d2ded0820968bcc89f46eb36a" ] }, "dte_output": { "eps_inf": [ [ 20.6516367752653, 0, -0.15217607970004 ], [ 0, 20.7605342306391, 0 ], [ -0.152176079700039, 0, 7.47937470809298 ] ], "dte": [ [ [ -2.0265966232206797e-9, -2.4837264277355797, 2.3920546363814705e-9 ], [ -2.4837264277355553, 2.020247493489514e-9, 2.9240877425708813 ], [ 2.3920546363814705e-9, 2.9240877425708813, 0 ] ], [ [ -2.4837264277355553, 2.020247777826105e-9, 2.9240877425708813 ], [ 2.0202475763339305e-9, -138.28406371566976, -7.153682117645619e-9 ], [ 2.9240877425708813, -7.1536819161534405e-9, -7.826390540631336 ] ], [ [ 2.3920545955509285e-9, 2.9240877425708813, 0 ], [ 2.9240877425708813, -7.1536820748666865e-9, -7.826390540631336 ], [ 0, -7.826390540631336, 0 ] ] ] } },{ "nsites": 18, "MP_id": "mp-14444", "formula": "Hf(PS3)2", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Fdd2", "space_group_number": 43, "input_params": { "structure": "# generated using pymatgen\ndata_Hf(PS3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.65290585\n_cell_length_b 6.65290585\n_cell_length_c 11.62156014\n_cell_angle_alpha 100.41161732\n_cell_angle_beta 100.41161732\n_cell_angle_gamma 111.63098097\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf(PS3)2\n_chemical_formula_sum 'Hf2 P4 S12'\n_cell_volume 452.75040328\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.85010000 0.35010000 0.70020000 1\n Hf Hf1 1 0.60010000 0.60010000 0.20020000 1\n P P2 1 0.63580000 0.00900000 0.38140000 1\n P P3 1 0.25900000 0.38580000 0.88140000 1\n P P4 1 0.62240000 0.49560000 0.88140000 1\n P P5 1 0.74560000 0.37240000 0.38140000 1\n S S6 1 0.19720000 0.65640000 0.85680000 1\n S S7 1 0.65960000 0.20040000 0.85680000 1\n S S8 1 0.55570000 0.00370000 0.53580000 1\n S S9 1 0.98010000 0.53210000 0.53580000 1\n S S10 1 0.78210000 0.73010000 0.03580000 1\n S S11 1 0.25370000 0.30570000 0.03580000 1\n S S12 1 0.85730000 0.40190000 0.22780000 1\n S S13 1 0.37050000 0.82590000 0.22780000 1\n S S14 1 0.07590000 0.12050000 0.72780000 1\n S S15 1 0.65190000 0.60730000 0.72780000 1\n S S16 1 0.90640000 0.94720000 0.35680000 1\n S S17 1 0.45040000 0.40960000 0.35680000 1\n", "ecut": 29, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 4 ], "pseudopotential_md5": [ "265c8be12185883798f1f720570796cc", "8f0c7b8a958a80a8fb54c5edbccaafb8", "d04d977d2ded0820968bcc89f46eb36a" ] }, "dte_output": { "eps_inf": [ [ 4.71169261892655, 0, 0 ], [ 0, 5.62366160635999, 0 ], [ -3.86878140897054e-16, 0, 6.68859307210543 ] ], "dte": [ [ [ -0.00015575253030336, 3.833581226077998e-16, -1.2624204681933178 ], [ -4.791976532597491e-16, -0.019539319376554586, 0 ], [ -1.2624204681933155, 0, 0.02353000868745199 ] ], [ [ 0, -0.01953931937655451, 0 ], [ -0.019539319376553385, 0, -20.207716116138716 ], [ 0, -20.207716116138716, 0 ] ], [ [ -1.2624204681933178, -1.1285373932136693e-15, 0.02353000868745118 ], [ 1.4106717415170848e-15, -20.207716116138716, 0 ], [ 0.023530008687450497, 0, 15.614451797788037 ] ] ] } },{ "nsites": 2, "MP_id": "mp-1550", "formula": "AlP", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_AlP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85443907\n_cell_length_b 3.85443907\n_cell_length_c 3.85443907\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlP\n_chemical_formula_sum 'Al1 P1'\n_cell_volume 40.49193724\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.00000000 0.00000000 0.00000000 1\n P P1 1 0.25000000 0.25000000 0.25000000 1\n", "ecut": 24, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "78862c5e78a128cf554d81281cb3e435", "8f0c7b8a958a80a8fb54c5edbccaafb8" ] }, "dte_output": { "eps_inf": [ [ 6.225663178753386, 3.921174391749426e-15, 3.921174391749426e-15 ], [ 3.921174391749426e-15, 6.225663178753386, 3.921174391749426e-15 ], [ 3.921174391749426e-15, 3.921174391749426e-15, 6.225663178753386 ] ], "dte": [ [ [ 6.478663730291562e-10, 3.2536168000238966e-10, 3.2536168000238966e-10 ], [ 3.253635863700796e-10, 3.253633831975098e-10, -9.761428108724898 ], [ 3.253635863700796e-10, -9.761428108724898, 3.253633831975098e-10 ] ], [ [ 3.253633831975098e-10, 3.253635863700796e-10, -9.761428108724898 ], [ 3.2536168000238966e-10, 6.478663730291562e-10, 3.2536168000238966e-10 ], [ -9.761428108724898, 3.253635863700796e-10, 3.253633831975098e-10 ] ], [ [ 3.253633831975098e-10, -9.761428108724898, 3.253635863700796e-10 ], [ -9.761428108724898, 3.253633831975098e-10, 3.253635863700796e-10 ], [ 3.2536168000238966e-10, 3.2536168000238966e-10, 6.478663730291562e-10 ] ] ] } },{ "nsites": 2, "MP_id": "mp-685145", "formula": "BN", "crystal_system": "monoclinic", "point_group": "m", "space_group": "Cm", "space_group_number": 8, "input_params": { "structure": "# generated using pymatgen\ndata_BN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.09000596\n_cell_length_b 2.09000596\n_cell_length_c 2.09000600\n_cell_angle_alpha 107.36943401\n_cell_angle_beta 107.36943401\n_cell_angle_gamma 106.53434742\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BN\n_chemical_formula_sum 'B1 N1'\n_cell_volume 7.58367588\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.00000000 0.00000000 0.00000000 1\n N N1 1 0.33330000 0.33330000 0.66660000 1\n", "ecut": 42, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 11, 11, 11 ], "pseudopotential_md5": [ "a56ac0da7a5d90a8a4b533ffd7c59980", "e138216fe41ba3e27e637b05d9f4fd1d" ] }, "dte_output": { "eps_inf": [ [ 5.296147453181014, 0, 0.1983036131435474 ], [ 0, 7.926085471012073, 0 ], [ 0.19830361314354747, 0, 6.346916258551364 ] ], "dte": [ [ [ -3.659283336227725, 0, 4.169579556972962 ], [ 0, 2.6197191542099896, 0 ], [ 4.16957955697296, 0, -0.877641008121157 ] ], [ [ 0, 2.6197191542099896, 0 ], [ 2.6197191542099896, 0, 15.795761372397266 ], [ 0, 15.795761372397266, 0 ] ], [ [ 4.16957955697296, 0, -0.8776410081211586 ], [ 0, 15.795761372397266, 0 ], [ -0.8776410081211583, 0, -16.186512559740176 ] ] ] } },{ "nsites": 2, "MP_id": "mp-830", "formula": "GaN", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_GaN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.18198052\n_cell_length_b 3.18198052\n_cell_length_c 3.18198052\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaN\n_chemical_formula_sum 'Ga1 N1'\n_cell_volume 22.78125002\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.00000000 0.00000000 0.00000000 1\n N N1 1 0.75000000 0.75000000 0.75000000 1\n", "ecut": 42, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "e392652e1bbb8ec72d6cb1a4f1fca02a", "e138216fe41ba3e27e637b05d9f4fd1d" ] }, "dte_output": { "eps_inf": [ [ 5.924139575699252, 0, 0 ], [ 0, 5.924139575699252, 0 ], [ 0, 0, 5.924139575699252 ] ], "dte": [ [ [ -1.2805000425995049e-9, -1.098856393578273e-9, -1.098856393578273e-9 ], [ -1.098856393578273e-9, -1.0988560429250486e-9, 5.862663332088993 ], [ -1.098856393578273e-9, 5.862663332088993, -1.0988560429250486e-9 ] ], [ [ -1.0988560429250486e-9, -1.098856393578273e-9, 5.862663332088993 ], [ -1.098856393578273e-9, -1.2805000425995049e-9, -1.098856393578273e-9 ], [ 5.862663332088993, -1.098856393578273e-9, -1.0988560429250486e-9 ] ], [ [ -1.0988560429250486e-9, 5.862663332088993, -1.098856393578273e-9 ], [ 5.862663332088993, -1.0988560429250486e-9, -1.098856393578273e-9 ], [ -1.098856393578273e-9, -1.098856393578273e-9, -1.2805000425995049e-9 ] ] ] } },{ "nsites": 2, "MP_id": "mp-1700", "formula": "AlN", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_AlN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.08652110\n_cell_length_b 3.08652110\n_cell_length_c 3.08652110\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlN\n_chemical_formula_sum 'Al1 N1'\n_cell_volume 20.79183181\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.00000000 0.00000000 0.00000000 1\n N N1 1 0.75000000 0.75000000 0.75000000 1\n", "ecut": 42, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "78862c5e78a128cf554d81281cb3e435", "e138216fe41ba3e27e637b05d9f4fd1d" ] }, "dte_output": { "eps_inf": [ [ 2.029139082522892, 2.3863930803120157e-16, 1.5909287202080103e-16 ], [ 2.3863930803120157e-16, 2.029139082522892, 0 ], [ 0, 1.5909287202080103e-16, 2.0291390825228914 ] ], "dte": [ [ [ -1.802914342077475e-12, 2.2462250551173066e-12, 2.2462250551173066e-12 ], [ 2.2462250551173066e-12, 2.246226888582901e-12, 0.06690474225154107 ], [ 2.2462250551173066e-12, 0.06690474225154107, 2.246226888582901e-12 ] ], [ [ 2.246226888582901e-12, 2.2462250551173066e-12, 0.06690474225154107 ], [ 2.2462250551173066e-12, -1.802914342077475e-12, 2.2462250551173066e-12 ], [ 0.06690474225154107, 2.2462250551173066e-12, 2.246226888582901e-12 ] ], [ [ 2.246226888582901e-12, 0.06690474225154107, 2.2462250551173066e-12 ], [ 0.06690474225154107, 2.246226888582901e-12, 2.2462250551173066e-12 ], [ 2.2462250551173066e-12, 2.2462250551173066e-12, -1.802914342077475e-12 ] ] ] } },{ "nsites": 2, "MP_id": "mp-2624", "formula": "AlSb", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_AlSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33887792\n_cell_length_b 4.33887792\n_cell_length_c 4.33887792\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlSb\n_chemical_formula_sum 'Al1 Sb1'\n_cell_volume 57.75868471\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.00000000 0.00000000 0.00000000 1\n Sb Sb1 1 0.75000000 0.75000000 0.75000000 1\n", "ecut": 42, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "78862c5e78a128cf554d81281cb3e435", "f8f61f2b53a4efa1d1e5aa3360537152" ] }, "dte_output": { "eps_inf": [ [ 12.14720239693689, 0, 9.16317884660589e-16 ], [ 0, 12.147202396936889, 0 ], [ 9.16317884660589e-16, 0, 12.14720239693689 ] ], "dte": [ [ [ -1.1171955788897648e-9, -1.5368824918993915e-9, -1.5368824918993915e-9 ], [ -1.5368824918993915e-9, -1.5368834740825616e-9, 95.14616679189278 ], [ -1.5368824918993915e-9, 95.14616679189278, -1.5368834740825616e-9 ] ], [ [ -1.5368834740825616e-9, -1.5368824918993915e-9, 95.14616679189278 ], [ -1.5368824918993915e-9, -1.1171955788897648e-9, -1.5368824918993915e-9 ], [ 95.14616679189278, -1.5368824918993915e-9, -1.5368834740825616e-9 ] ], [ [ -1.5368834740825616e-9, 95.14616679189278, -1.5368824918993915e-9 ], [ 95.14616679189278, -1.5368834740825616e-9, -1.5368824918993915e-9 ], [ -1.5368824918993915e-9, -1.5368824918993915e-9, -1.1171955788897648e-9 ] ] ] } },{ "nsites": 2, "MP_id": "mp-2534", "formula": "GaAs", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_GaAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99656753\n_cell_length_b 3.99656753\n_cell_length_c 3.99656753\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaAs\n_chemical_formula_sum 'Ga1 As1'\n_cell_volume 45.13843201\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.25000000 0.25000000 0.25000000 1\n Ga Ga1 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 40, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "b7c975bd6799af77a50e149053ff0ea6", "e392652e1bbb8ec72d6cb1a4f1fca02a" ] }, "dte_output": { "eps_inf": [ [ 15.481771707763235, 5.862555857339554e-15, 5.862555857339554e-15 ], [ 5.862555857339554e-15, 15.481771707763228, 0 ], [ 5.862555857339554e-15, 0, 15.481771707763228 ] ], "dte": [ [ [ 2.1086591449474137e-8, 3.34848640660218e-9, 3.34848640660218e-9 ], [ 3.34848640660218e-9, 3.3484761725050082e-9, -168.18349528171075 ], [ 3.34848640660218e-9, -168.18349528171075, 3.3484761725050082e-9 ] ], [ [ 3.3484761725050082e-9, 3.34848640660218e-9, -168.18349528171075 ], [ 3.34848640660218e-9, 2.1086591449474137e-8, 3.34848640660218e-9 ], [ -168.18349528171075, 3.34848640660218e-9, 3.3484761725050082e-9 ] ], [ [ 3.3484761725050082e-9, -168.18349528171075, 3.34848640660218e-9 ], [ -168.18349528171075, 3.3484761725050082e-9, 3.34848640660218e-9 ], [ 3.34848640660218e-9, 3.34848640660218e-9, 2.1086591449474137e-8 ] ] ] } },{ "nsites": 2, "MP_id": "mp-13032", "formula": "MgS", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_MgS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03616551\n_cell_length_b 4.03616551\n_cell_length_c 4.03616551\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgS\n_chemical_formula_sum 'Mg1 S1'\n_cell_volume 46.49346377\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.00000000 0.00000000 0.00000000 1\n S S1 1 0.75000000 0.75000000 0.75000000 1\n", "ecut": 42, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "68e56088aa70f21e7fa64900e21985d4", "d04d977d2ded0820968bcc89f46eb36a" ] }, "dte_output": { "eps_inf": [ [ 3.917322405176899, -1.4229235546674774e-15, -8.537541328004864e-16 ], [ -1.4229235546674774e-15, 3.917322405176899, -8.537541328004864e-16 ], [ -8.537541328004864e-16, -8.537541328004864e-16, 3.9173224051768996 ] ], "dte": [ [ [ -3.793426814003814e-9, -6.567001910884144e-9, -6.567001910884144e-9 ], [ -6.567001910884144e-9, -6.567002831593347e-9, 84.52735494431874 ], [ -6.567001910884144e-9, 84.52735494431874, -6.567002831593347e-9 ] ], [ [ -6.567002831593347e-9, -6.567001910884144e-9, 84.52735494431874 ], [ -6.567001910884144e-9, -3.793426814003814e-9, -6.567001910884144e-9 ], [ 84.52735494431874, -6.567001910884144e-9, -6.567002831593347e-9 ] ], [ [ -6.567002831593347e-9, 84.52735494431874, -6.567001910884144e-9 ], [ 84.52735494431874, -6.567002831593347e-9, -6.567001910884144e-9 ], [ -6.567001910884144e-9, -6.567001910884144e-9, -3.793426814003814e-9 ] ] ] } },{ "nsites": 2, "MP_id": "mp-22895", "formula": "CuI", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_CuI\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28393572\n_cell_length_b 4.28393572\n_cell_length_c 4.28393572\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuI\n_chemical_formula_sum 'Cu1 I1'\n_cell_volume 55.59219719\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.75000000 0.75000000 0.75000000 1\n I I1 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 42, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "b0d81a5826bd6cd72c8cc71f12f95127", "5ef4a49740ca641f136ea9d6dc184ba3" ] }, "dte_output": { "eps_inf": [ [ 6.741455966284714, -9.520277748146834e-16, -9.520277748146834e-16 ], [ -9.520277748146834e-16, 6.741455966284714, -9.520277748146834e-16 ], [ -9.520277748146834e-16, -9.520277748146834e-16, 6.741455966284714 ] ], "dte": [ [ [ 9.921452304604602e-9, 2.4038827701443545e-9, 2.4038827701443545e-9 ], [ 2.4038827701443545e-9, 2.403882692951939e-9, 1.3247460133636648 ], [ 2.4038827701443545e-9, 1.3247460133636648, 2.403882692951939e-9 ] ], [ [ 2.403882692951939e-9, 2.4038827701443545e-9, 1.3247460133636648 ], [ 2.4038827701443545e-9, 9.921452304604602e-9, 2.4038827701443545e-9 ], [ 1.3247460133636648, 2.4038827701443545e-9, 2.403882692951939e-9 ] ], [ [ 2.403882692951939e-9, 1.3247460133636648, 2.4038827701443545e-9 ], [ 1.3247460133636648, 2.403882692951939e-9, 2.4038827701443545e-9 ], [ 2.4038827701443545e-9, 2.4038827701443545e-9, 9.921452304604602e-9 ] ] ] } },{ "nsites": 2, "MP_id": "mp-1219182", "formula": "SiGe", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_SiGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98497663\n_cell_length_b 3.98497663\n_cell_length_c 3.98497663\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiGe\n_chemical_formula_sum 'Si1 Ge1'\n_cell_volume 44.74683675\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.75000000 0.75000000 0.75000000 1\n Si Si1 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 41, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "c6b0962d933b720a5ffb128db228a418", "c43b6e679740ef26375b1564b7e28ec5" ] }, "dte_output": { "eps_inf": [ [ 17.93181394447901, 1.1827722277853155e-15, -1.1827722277853155e-15 ], [ 3.5483166833559467e-15, 17.931813944479014, -1.1827722277853155e-15 ], [ -2.365544455570631e-15, -3.5483166833559467e-15, 17.931813944479007 ] ], "dte": [ [ [ 1.364031211788597e-10, -6.41963072803087e-9, -6.41963072803087e-9 ], [ -6.41963072803087e-9, -6.419630785085913e-9, 6.700785874602458 ], [ -6.41963072803087e-9, 6.700785874602458, -6.419630785085913e-9 ] ], [ [ -6.419630785085913e-9, -6.41963072803087e-9, 6.700785874602458 ], [ -6.41963072803087e-9, 1.364031211788597e-10, -6.41963072803087e-9 ], [ 6.700785874602458, -6.41963072803087e-9, -6.419630785085913e-9 ] ], [ [ -6.419630785085913e-9, 6.700785874602458, -6.41963072803087e-9 ], [ 6.700785874602458, -6.419630785085913e-9, -6.41963072803087e-9 ], [ -6.41963072803087e-9, -6.41963072803087e-9, 1.364031211788597e-10 ] ] ] } },{ "nsites": 2, "MP_id": "mp-2469", "formula": "CdS", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_CdS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11394725\n_cell_length_b 4.11394725\n_cell_length_c 4.11394725\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdS\n_chemical_formula_sum 'Cd1 S1'\n_cell_volume 49.23355087\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.00000000 0.00000000 0.00000000 1\n S S1 1 0.25000000 0.25000000 0.25000000 1\n", "ecut": 51, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "63f721ceaa49246271c7eb307fabe70e", "d04d977d2ded0820968bcc89f46eb36a" ] }, "dte_output": { "eps_inf": [ [ 6.644183954055444, -1.074984738233549e-15, -1.074984738233549e-15 ], [ -5.374923691167745e-16, 6.644183954055444, -5.374923691167745e-16 ], [ -5.374923691167745e-16, -1.074984738233549e-15, 6.644183954055444 ] ], "dte": [ [ [ 1.0913414269041794e-9, -1.617714996148668e-9, -1.617714996148668e-9 ], [ -1.617714996148668e-9, -1.617713072896478e-9, -19.786231847691912 ], [ -1.617714996148668e-9, -19.786231847691912, -1.617713072896478e-9 ] ], [ [ -1.617713072896478e-9, -1.617714996148668e-9, -19.786231847691912 ], [ -1.617714996148668e-9, 1.0913414269041794e-9, -1.617714996148668e-9 ], [ -19.786231847691912, -1.617714996148668e-9, -1.617713072896478e-9 ] ], [ [ -1.617713072896478e-9, -19.786231847691912, -1.617714996148668e-9 ], [ -19.786231847691912, -1.617713072896478e-9, -1.617714996148668e-9 ], [ -1.617714996148668e-9, -1.617714996148668e-9, 1.0913414269041794e-9 ] ] ] } },{ "nsites": 2, "MP_id": "mp-13033", "formula": "MgTe", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_MgTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.60821489\n_cell_length_b 4.60821489\n_cell_length_c 4.60821489\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTe\n_chemical_formula_sum 'Mg1 Te1'\n_cell_volume 69.19634742\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.00000000 0.00000000 0.00000000 1\n Te Te1 1 0.75000000 0.75000000 0.75000000 1\n", "ecut": 42, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "68e56088aa70f21e7fa64900e21985d4", "9bb5366eae1a3c4e0525d0dc9941a6c5" ] }, "dte_output": { "eps_inf": [ [ 5.647480055599435, -7.64857073627561e-16, -7.64857073627561e-16 ], [ -3.824285368137805e-16, 5.647480055599436, -7.64857073627561e-16 ], [ -3.824285368137805e-16, -7.64857073627561e-16, 5.647480055599436 ] ], "dte": [ [ [ -1.361042279609842e-9, -7.625908079704523e-10, -7.625908079704523e-10 ], [ -7.625908079704523e-10, -7.625908558411553e-10, 20.073283274843433 ], [ -7.625908079704523e-10, 20.073283274843433, -7.625908558411553e-10 ] ], [ [ -7.625908558411553e-10, -7.625908079704523e-10, 20.073283274843433 ], [ -7.625908079704523e-10, -1.361042279609842e-9, -7.625908079704523e-10 ], [ 20.073283274843433, -7.625908079704523e-10, -7.625908558411553e-10 ] ], [ [ -7.625908558411553e-10, 20.073283274843433, -7.625908079704523e-10 ], [ 20.073283274843433, -7.625908558411553e-10, -7.625908079704523e-10 ], [ -7.625908079704523e-10, -7.625908079704523e-10, -1.361042279609842e-9 ] ] ] } },{ "nsites": 2, "MP_id": "mp-13150", "formula": "BN", "crystal_system": "trigonal", "point_group": "3m", "space_group": "R3m", "space_group_number": 160, "input_params": { "structure": "# generated using pymatgen\ndata_BN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.50000000\n_cell_length_b 2.50000000\n_cell_length_c 3.24531115\n_cell_angle_alpha 67.34563848\n_cell_angle_beta 67.34563848\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BN\n_chemical_formula_sum 'B1 N1'\n_cell_volume 15.73279487\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.00000000 0.00000000 0.00000000 1\n N N1 1 0.66756667 0.66756667 0.99729999 1\n", "ecut": 42, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 12, 12, 10 ], "pseudopotential_md5": [ "a56ac0da7a5d90a8a4b533ffd7c59980", "e138216fe41ba3e27e637b05d9f4fd1d" ] }, "dte_output": { "eps_inf": [ [ 5.285116135191687, 5.236800266565167e-11, 1.446693498704139e-11 ], [ 5.236856700305277e-11, 5.285116135194911, 1.4466829861656355e-11 ], [ 1.4466924642537966e-11, 1.4466648938527448e-11, 3.3838773714761667 ] ], "dte": [ [ [ -0.006864105975066505, 20.257846671369755, 1.474815902726446 ], [ 20.257846671369755, -0.002288035820284642, -0.012153388623395949 ], [ 1.474815902726446, -0.012153388623396088, 0.004188522190941952 ] ], [ [ 20.257846671369755, -0.0022880358202840958, -0.012153388623395763 ], [ -0.002288035820285148, -20.263130663184825, 1.4888494271354604 ], [ -0.01215338862339585, 1.4888494271354604, 0.0024182443844745463 ] ], [ [ 1.4748159027264465, -0.012153388623396042, 0.004188522190941963 ], [ -0.012153388623395501, 1.4888494271354604, 0.0024182443844751036 ], [ 0.004188522190943159, 0.00241824438447442, -11.67919580506991 ] ] ] } },{ "nsites": 2, "MP_id": "mp-2490", "formula": "GaP", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_GaP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85373196\n_cell_length_b 3.85373196\n_cell_length_c 3.85373196\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaP\n_chemical_formula_sum 'Ga1 P1'\n_cell_volume 40.46965626\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.00000000 0.00000000 0.00000000 1\n P P1 1 0.75000000 0.75000000 0.75000000 1\n", "ecut": 40, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "e392652e1bbb8ec72d6cb1a4f1fca02a", "8f0c7b8a958a80a8fb54c5edbccaafb8" ] }, "dte_output": { "eps_inf": [ [ 11.25287181550274, 5.231110978831292e-15, 5.231110978831292e-15 ], [ 5.231110978831292e-15, 11.25287181550274, 5.231110978831292e-15 ], [ 5.231110978831292e-15, 5.231110978831292e-15, 11.25287181550274 ] ], "dte": [ [ [ -5.702772454080794e-9, -3.534619665138971e-9, -3.534619665138971e-9 ], [ -3.534619665138971e-9, -3.5346191060695317e-9, 57.683628035818444 ], [ -3.534619665138971e-9, 57.683628035818444, -3.5346191060695317e-9 ] ], [ [ -3.5346191060695317e-9, -3.534619665138971e-9, 57.683628035818444 ], [ -3.534619665138971e-9, -5.702772454080794e-9, -3.534619665138971e-9 ], [ 57.683628035818444, -3.534619665138971e-9, -3.5346191060695317e-9 ] ], [ [ -3.5346191060695317e-9, 57.683628035818444, -3.534619665138971e-9 ], [ 57.683628035818444, -3.5346191060695317e-9, -3.534619665138971e-9 ], [ -3.534619665138971e-9, -3.534619665138971e-9, -5.702772454080794e-9 ] ] ] } },{ "nsites": 2, "MP_id": "mp-1479", "formula": "BP", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_BP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.20602215\n_cell_length_b 3.20602215\n_cell_length_c 3.20602215\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BP\n_chemical_formula_sum 'B1 P1'\n_cell_volume 23.30153632\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.00000000 0.00000000 0.00000000 1\n P P1 1 0.75000000 0.75000000 0.75000000 1\n", "ecut": 38, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "a56ac0da7a5d90a8a4b533ffd7c59980", "8f0c7b8a958a80a8fb54c5edbccaafb8" ] }, "dte_output": { "eps_inf": [ [ 7.8203832996562905, 2.8391537718718384e-15, 2.8391537718718384e-15 ], [ 2.8391537718718384e-15, 7.8203832996562905, 2.8391537718718384e-15 ], [ 2.8391537718718384e-15, 2.8391537718718384e-15, 7.8203832996562905 ] ], "dte": [ [ [ 1.432126129790432e-9, 8.664504502085589e-10, 8.664504502085589e-10 ], [ 8.664521065912064e-10, 8.664532586469795e-10, -12.913045218808882 ], [ 8.664521065912064e-10, -12.913045218808882, 8.664532586469795e-10 ] ], [ [ 8.664532586469795e-10, 8.664521065912064e-10, -12.913045218808882 ], [ 8.664504502085589e-10, 1.432126129790432e-9, 8.664504502085589e-10 ], [ -12.913045218808882, 8.664521065912064e-10, 8.664532586469795e-10 ] ], [ [ 8.664532586469795e-10, -12.913045218808882, 8.664521065912064e-10 ], [ -12.913045218808882, 8.664532586469795e-10, 8.664521065912064e-10 ], [ 8.664504502085589e-10, 8.664504502085589e-10, 1.432126129790432e-9 ] ] ] } },{ "nsites": 2, "MP_id": "mp-2172", "formula": "AlAs", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_AlAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.00222438\n_cell_length_b 4.00222438\n_cell_length_c 4.00222438\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlAs\n_chemical_formula_sum 'Al1 As1'\n_cell_volume 45.33037398\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.00000000 0.00000000 0.00000000 1\n As As1 1 0.75000000 0.75000000 0.75000000 1\n", "ecut": 22, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "78862c5e78a128cf554d81281cb3e435", "b7c975bd6799af77a50e149053ff0ea6" ] }, "dte_output": { "eps_inf": [ [ 7.840304580722516, 2.3350928368445573e-15, 2.3350928368445573e-15 ], [ 1.751319627633418e-15, 7.840304580722516, 2.3350928368445573e-15 ], [ 1.751319627633418e-15, 1.751319627633418e-15, 7.840304580722518 ] ], "dte": [ [ [ -2.1708108576150967e-10, 2.2544100028892362e-10, 2.2544100028892362e-10 ], [ 2.2544100028892362e-10, 2.2544059806282995e-10, 15.174390969082989 ], [ 2.2544100028892362e-10, 15.174390969082989, 2.2544059806282995e-10 ] ], [ [ 2.2544059806282995e-10, 2.2544100028892362e-10, 15.174390969082989 ], [ 2.2544100028892362e-10, -2.1708108576150967e-10, 2.2544100028892362e-10 ], [ 15.174390969082989, 2.2544100028892362e-10, 2.2544059806282995e-10 ] ], [ [ 2.2544059806282995e-10, 15.174390969082989, 2.2544100028892362e-10 ], [ 15.174390969082989, 2.2544059806282995e-10, 2.2544100028892362e-10 ], [ 2.2544100028892362e-10, 2.2544100028892362e-10, -2.1708108576150967e-10 ] ] ] } },{ "nsites": 2, "MP_id": "mp-8062", "formula": "SiC", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_SiC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.08164206\n_cell_length_b 3.08164206\n_cell_length_c 3.08164206\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiC\n_chemical_formula_sum 'Si1 C1'\n_cell_volume 20.69338710\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C0 1 0.00000000 0.00000000 0.00000000 1\n Si Si1 1 0.25000000 0.25000000 0.25000000 1\n", "ecut": 41, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "a4a92a0bb4cfffbb3bfd05b847481190", "c43b6e679740ef26375b1564b7e28ec5" ] }, "dte_output": { "eps_inf": [ [ 5.168805005599374, -1.2787977997515339e-15, -6.393988998757669e-16 ], [ -1.2787977997515339e-15, 5.168805005599374, -6.393988998757669e-16 ], [ -6.393988998757669e-16, -6.393988998757669e-16, 5.168805005599375 ] ], "dte": [ [ [ -4.065380433052244e-10, -2.0893264715338155e-10, -2.0893264715338155e-10 ], [ -2.0893357972812716e-10, -2.0893278955827926e-10, 7.09727575718303 ], [ -2.0893357972812716e-10, 7.09727575718303, -2.0893278955827926e-10 ] ], [ [ -2.0893278955827926e-10, -2.0893357972812716e-10, 7.09727575718303 ], [ -2.0893264715338155e-10, -4.065380433052244e-10, -2.0893264715338155e-10 ], [ 7.09727575718303, -2.0893357972812716e-10, -2.0893278955827926e-10 ] ], [ [ -2.0893278955827926e-10, 7.09727575718303, -2.0893357972812716e-10 ], [ 7.09727575718303, -2.0893278955827926e-10, -2.0893357972812716e-10 ], [ -2.0893264715338155e-10, -2.0893264715338155e-10, -4.065380433052244e-10 ] ] ] } },{ "nsites": 2, "MP_id": "mp-866291", "formula": "AgBr", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_AgBr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41904686\n_cell_length_b 4.41904686\n_cell_length_c 4.41904686\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgBr\n_chemical_formula_sum 'Ag1 Br1'\n_cell_volume 61.01980597\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.00000000 0.00000000 0.00000000 1\n Br Br1 1 0.25000000 0.25000000 0.25000000 1\n", "ecut": 43, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "f1387852c259f40e787bda5e49a25a92", "c1306e023d87d9d7963c7c888fe85e5e" ] }, "dte_output": { "eps_inf": [ [ 4.974835597498697, 8.673465106440052e-16, 0 ], [ 8.673465106440052e-16, 4.974835597498697, 0 ], [ 4.336732553220026e-16, 4.336732553220026e-16, 4.974835597498697 ] ], "dte": [ [ [ 9.384283520975758e-11, -6.182200656009153e-9, -6.182200656009153e-9 ], [ -6.182200656009153e-9, -6.182200002844888e-9, 20.140551080102263 ], [ -6.182200656009153e-9, 20.140551080102263, -6.182200002844888e-9 ] ], [ [ -6.182200002844888e-9, -6.182200656009153e-9, 20.140551080102263 ], [ -6.182200656009153e-9, 9.384283520975758e-11, -6.182200656009153e-9 ], [ 20.140551080102263, -6.182200656009153e-9, -6.182200002844888e-9 ] ], [ [ -6.182200002844888e-9, 20.140551080102263, -6.182200656009153e-9 ], [ 20.140551080102263, -6.182200002844888e-9, -6.182200656009153e-9 ], [ -6.182200656009153e-9, -6.182200656009153e-9, 9.384283520975758e-11 ] ] ] } },{ "nsites": 2, "MP_id": "mp-22913", "formula": "CuBr", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_CuBr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01919494\n_cell_length_b 4.01919494\n_cell_length_c 4.01919494\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuBr\n_chemical_formula_sum 'Cu1 Br1'\n_cell_volume 45.90946327\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Br Br0 1 0.00000000 0.00000000 0.00000000 1\n Cu Cu1 1 0.75000000 0.75000000 0.75000000 1\n", "ecut": 42, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "c1306e023d87d9d7963c7c888fe85e5e", "b0d81a5826bd6cd72c8cc71f12f95127" ] }, "dte_output": { "eps_inf": [ [ 6.855784241753554, 0, 0 ], [ 0, 6.855784241753554, 0 ], [ 0, 0, 6.855784241753554 ] ], "dte": [ [ [ -9.826858215776407e-10, -2.41635289239377e-8, -2.41635289239377e-8 ], [ -2.41635289239377e-8, -2.416352772026171e-8, 102.09857295823733 ], [ -2.41635289239377e-8, 102.09857295823733, -2.416352772026171e-8 ] ], [ [ -2.416352772026171e-8, -2.41635289239377e-8, 102.09857295823733 ], [ -2.41635289239377e-8, -9.826858215776407e-10, -2.41635289239377e-8 ], [ 102.09857295823733, -2.41635289239377e-8, -2.416352772026171e-8 ] ], [ [ -2.416352772026171e-8, 102.09857295823733, -2.41635289239377e-8 ], [ 102.09857295823733, -2.416352772026171e-8, -2.41635289239377e-8 ], [ -2.41635289239377e-8, -2.41635289239377e-8, -9.826858215776407e-10 ] ] ] } },{ "nsites": 2, "MP_id": "mp-20351", "formula": "InP", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_InP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15778787\n_cell_length_b 4.15778787\n_cell_length_c 4.15778787\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InP\n_chemical_formula_sum 'In1 P1'\n_cell_volume 50.82436789\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.00000000 0.00000000 0.00000000 1\n P P1 1 0.25000000 0.25000000 0.25000000 1\n", "ecut": 35, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "0ef5582c99397f4fb2f2584a5a2b390a", "8f0c7b8a958a80a8fb54c5edbccaafb8" ] }, "dte_output": { "eps_inf": [ [ 12.271817467696726, 7.289361893165812e-15, 8.330699306475213e-15 ], [ 8.330699306475213e-15, 12.27181746769673, 8.330699306475213e-15 ], [ 7.289361893165812e-15, 7.289361893165812e-15, 12.27181746769673 ] ], "dte": [ [ [ 5.157494696855666e-9, -5.251070401473533e-10, -5.251070401473533e-10 ], [ -5.251070401473533e-10, -5.251089257070681e-10, -106.51497774970555 ], [ -5.251070401473533e-10, -106.51497774970555, -5.251089257070681e-10 ] ], [ [ -5.251089257070681e-10, -5.251070401473533e-10, -106.51497774970555 ], [ -5.251070401473533e-10, 5.157494696855666e-9, -5.251070401473533e-10 ], [ -106.51497774970555, -5.251070401473533e-10, -5.251089257070681e-10 ] ], [ [ -5.251089257070681e-10, -106.51497774970555, -5.251070401473533e-10 ], [ -106.51497774970555, -5.251089257070681e-10, -5.251070401473533e-10 ], [ -5.251070401473533e-10, -5.251070401473533e-10, 5.157494696855666e-9 ] ] ] } },{ "nsites": 3, "MP_id": "mp-1227052", "formula": "CaHF", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_CaHF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.70110862\n_cell_length_b 3.70110862\n_cell_length_c 3.70110862\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaHF\n_chemical_formula_sum 'Ca1 H1 F1'\n_cell_volume 35.84928460\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.00000000 0.00000000 0.00000000 1\n F F1 1 0.25000000 0.25000000 0.25000000 1\n H H2 1 0.75000000 0.75000000 0.75000000 1\n", "ecut": 38, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "50b0346df8142885c905516f5c91f0f7", "82c09b18983741da05a8b805736f3791", "0fc3e6344aabf33cd3c7209e54d0eebd" ] }, "dte_output": { "eps_inf": [ [ 3.050147762598467, 1.8454104586367763e-16, 1.8454104586367763e-16 ], [ 1.8454104586367763e-16, 3.050147762598467, 1.8454104586367763e-16 ], [ 1.8454104586367763e-16, 1.8454104586367763e-16, 3.050147762598467 ] ], "dte": [ [ [ 5.833274400849614e-10, 3.351798170632296e-10, 3.351798170632296e-10 ], [ 3.351798170632296e-10, 3.351797750933739e-10, 1.0456995071842834 ], [ 3.351798170632296e-10, 1.0456995071842834, 3.351797750933739e-10 ] ], [ [ 3.351797750933739e-10, 3.351798170632296e-10, 1.0456995071842834 ], [ 3.351798170632296e-10, 5.833274400849614e-10, 3.351798170632296e-10 ], [ 1.0456995071842834, 3.351798170632296e-10, 3.351797750933739e-10 ] ], [ [ 3.351797750933739e-10, 1.0456995071842834, 3.351798170632296e-10 ], [ 1.0456995071842834, 3.351797750933739e-10, 3.351798170632296e-10 ], [ 3.351798170632296e-10, 3.351798170632296e-10, 5.833274400849614e-10 ] ] ] } },{ "nsites": 3, "MP_id": "mp-1218912", "formula": "SnSeS", "crystal_system": "trigonal", "point_group": "3m", "space_group": "P3m1", "space_group_number": 156, "input_params": { "structure": "# generated using pymatgen\ndata_SnSeS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74851233\n_cell_length_b 3.74851233\n_cell_length_c 6.08994700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnSeS\n_chemical_formula_sum 'Sn1 Se1 S1'\n_cell_volume 74.10747775\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.00000000 0.00000000 0.00000000 1\n Se Se1 1 0.66666667 0.33333333 0.75000000 1\n S S2 1 0.33333333 0.66666667 0.25000000 1\n", "ecut": 43, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 12, 12, 7 ], "pseudopotential_md5": [ "f84a115f23f9b72bbf9f1e82f94244d9", "fa0729850e676065240795e36d739da6", "d04d977d2ded0820968bcc89f46eb36a" ] }, "dte_output": { "eps_inf": [ [ 10.656364304554607, 2.856678834633564e-15, 4.470857199987122e-28 ], [ 0, 10.65636430463413, 0 ], [ 4.47085719998712e-28, 0, 7.944888886595982 ] ], "dte": [ [ [ -9.666502274830722e-10, -6.2804209185266, 1.9767159770072888 ], [ -6.280420918526598, -3.222165688894725e-10, 1.273091060076852e-10 ], [ 1.976715977007289, 1.273088456003579e-10, 4.3047871996934515e-24 ] ], [ [ -6.2804209185266, -3.2221620449873703e-10, 1.2730931524796902e-10 ], [ -3.2221645676098675e-10, 6.280420919322446, 1.9767159771705718 ], [ 1.2730909668033937e-10, 1.9767159771705718, 4.597326566067487e-10 ] ], [ [ 1.976715977007289, 1.2730911709663346e-10, 4.275496745410734e-24 ], [ 1.2730909668033937e-10, 1.9767159771705711, 4.597326566067487e-10 ], [ 4.271472917347748e-24, 4.597326566067487e-10, -20.332015266298534 ] ] ] } },{ "nsites": 3, "MP_id": "mp-1023934", "formula": "MoSe2", "crystal_system": "hexagonal", "point_group": "-6m2", "space_group": "P-6m2", "space_group_number": 187, "input_params": { "structure": "# generated using pymatgen\ndata_MoSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32694897\n_cell_length_b 3.32694897\n_cell_length_c 17.72571200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoSe2\n_chemical_formula_sum 'Mo1 Se2'\n_cell_volume 169.91299705\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.00000000 0.00000000 0.00000000 1\n Se Se1 1 0.33333333 0.66666667 0.09436100 1\n Se Se2 1 0.33333333 0.66666667 0.90563900 1\n", "ecut": 43, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 17, 17, 3 ], "pseudopotential_md5": [ "5383905d77ffde1151c08672d395cd8b", "fa0729850e676065240795e36d739da6" ] }, "dte_output": { "eps_inf": [ [ 6.7380497924215685, -5.269326053580589e-11, 0 ], [ -5.269348668307933e-11, 6.738049792487871, 0 ], [ 3.935443056783196e-30, 0, 1.458594521353691 ] ], "dte": [ [ [ -8.8859508661224e-9, -6.099580284325418, 0 ], [ -6.099580284325418, -3.074012188983566e-9, 0 ], [ 0, 0, -9.26914046271196e-12 ] ], [ [ -6.09958028432542, -3.074011592961955e-9, 0 ], [ -3.0740111775403124e-9, 6.099580291365665, 0 ], [ 0, 0, 5.351540741305745e-12 ] ], [ [ 0, 0, -9.269140462711957e-12 ], [ 0, 0, 5.351540741305745e-12 ], [ -9.26914046271196e-12, 5.3515407413057466e-12, 0 ] ] ] } },{ "nsites": 3, "MP_id": "mp-1100415", "formula": "ZrSbRh", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_ZrSbRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.50642196\n_cell_length_b 4.50642196\n_cell_length_c 4.50642196\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrSbRh\n_chemical_formula_sum 'Zr1 Sb1 Rh1'\n_cell_volume 64.71136588\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh0 1 0.75000000 0.75000000 0.75000000 1\n Sb Sb1 1 0.00000000 0.00000000 0.00000000 1\n Zr Zr2 1 0.50000000 0.50000000 0.50000000 1\n", "ecut": 44, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "b81871f84fea2094721fe1b304d613a3", "f8f61f2b53a4efa1d1e5aa3360537152", "aece4acc710b39967ea1c5290a46b496" ] }, "dte_output": { "eps_inf": [ [ 16.93232239134711, 0, 0 ], [ 0, 16.93232239134711, 0 ], [ 0, 0, 16.93232239134711 ] ], "dte": [ [ [ -1.1058284260773302e-8, -1.1665398630650577e-8, -1.1665398630650577e-8 ], [ -1.1665398630650577e-8, -1.1665401611661279e-8, 62.684495320973355 ], [ -1.1665398630650577e-8, 62.684495320973355, -1.1665401611661279e-8 ] ], [ [ -1.1665401611661279e-8, -1.1665398630650577e-8, 62.684495320973355 ], [ -1.1665398630650577e-8, -1.1058284260773302e-8, -1.1665398630650577e-8 ], [ 62.684495320973355, -1.1665398630650577e-8, -1.1665401611661279e-8 ] ], [ [ -1.1665401611661279e-8, 62.684495320973355, -1.1665398630650577e-8 ], [ 62.684495320973355, -1.1665401611661279e-8, -1.1665398630650577e-8 ], [ -1.1665398630650577e-8, -1.1665398630650577e-8, -1.1058284260773302e-8 ] ] ] } },{ "nsites": 3, "MP_id": "mp-9437", "formula": "NbFeSb", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_NbFeSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21343718\n_cell_length_b 4.21343718\n_cell_length_c 4.21343718\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbFeSb\n_chemical_formula_sum 'Nb1 Fe1 Sb1'\n_cell_volume 52.89255801\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.75000000 0.75000000 0.75000000 1\n Nb Nb1 1 0.00000000 0.00000000 0.00000000 1\n Sb Sb2 1 0.50000000 0.50000000 0.50000000 1\n", "ecut": 42, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "684cacc03d2b79e2e4c21a3472097a25", "25c7cdfeba6cdcb245218a1c435aa626", "f8f61f2b53a4efa1d1e5aa3360537152" ] }, "dte_output": { "eps_inf": [ [ 24.57319717096885, -1.6009909230453956e-14, -1.2007431922840466e-14 ], [ -1.6009909230453956e-14, 24.57319717096885, -1.4008670576647211e-14 ], [ -1.4008670576647211e-14, -1.4008670576647211e-14, 24.57319717096885 ] ], "dte": [ [ [ 1.890829919902456e-8, 2.18902439725998e-8, 2.18902439725998e-8 ], [ 2.18902439725998e-8, 2.1890238651900858e-8, 147.54060987004766 ], [ 2.18902439725998e-8, 147.54060987004766, 2.1890238651900858e-8 ] ], [ [ 2.1890238651900858e-8, 2.18902439725998e-8, 147.54060987004766 ], [ 2.18902439725998e-8, 1.890829919902456e-8, 2.18902439725998e-8 ], [ 147.54060987004766, 2.18902439725998e-8, 2.1890238651900858e-8 ] ], [ [ 2.1890238651900858e-8, 147.54060987004766, 2.18902439725998e-8 ], [ 147.54060987004766, 2.1890238651900858e-8, 2.18902439725998e-8 ], [ 2.18902439725998e-8, 2.18902439725998e-8, 1.890829919902456e-8 ] ] ] } },{ "nsites": 3, "MP_id": "mp-570213", "formula": "LiMgBi", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_LiMgBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.76589980\n_cell_length_b 4.76589980\n_cell_length_c 4.76589980\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMgBi\n_chemical_formula_sum 'Li1 Mg1 Bi1'\n_cell_volume 76.54551037\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.75000000 0.75000000 0.75000000 1\n Li Li1 1 0.00000000 0.00000000 0.00000000 1\n Mg Mg2 1 0.50000000 0.50000000 0.50000000 1\n", "ecut": 42, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "5205ca6ceb0b9f71438cc255d5469edc", "95920038c34b571d4602d3c8edc376fd", "68e56088aa70f21e7fa64900e21985d4" ] }, "dte_output": { "eps_inf": [ [ 12.68452521001704, 3.4571143059574187e-15, 1.3828457223829675e-15 ], [ 3.4571143059574187e-15, 12.68452521001704, -6.914228611914838e-16 ], [ 1.3828457223829675e-15, -6.914228611914838e-16, 12.684525210017037 ] ], "dte": [ [ [ 1.2906981117729443e-8, 8.373157941351636e-9, 8.373157941351636e-9 ], [ 8.373157941351636e-9, 8.37314523296056e-9, -157.0036759035379 ], [ 8.373157941351636e-9, -157.0036759035379, 8.37314523296056e-9 ] ], [ [ 8.37314523296056e-9, 8.373157941351636e-9, -157.0036759035379 ], [ 8.373157941351636e-9, 1.2906981117729443e-8, 8.373157941351636e-9 ], [ -157.0036759035379, 8.373157941351636e-9, 8.37314523296056e-9 ] ], [ [ 8.37314523296056e-9, -157.0036759035379, 8.373157941351636e-9 ], [ -157.0036759035379, 8.37314523296056e-9, 8.373157941351636e-9 ], [ 8.373157941351636e-9, 8.373157941351636e-9, 1.2906981117729443e-8 ] ] ] } },{ "nsites": 3, "MP_id": "mp-31451", "formula": "ZrCoBi", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_ZrCoBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37819306\n_cell_length_b 4.37819306\n_cell_length_c 4.37819306\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCoBi\n_chemical_formula_sum 'Zr1 Co1 Bi1'\n_cell_volume 59.34303120\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.50000000 0.50000000 0.50000000 1\n Co Co1 1 0.75000000 0.75000000 0.75000000 1\n Zr Zr2 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 48, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "5205ca6ceb0b9f71438cc255d5469edc", "5713b5a0a67f391bdcc293928d82e376", "aece4acc710b39967ea1c5290a46b496" ] }, "dte_output": { "eps_inf": [ [ 20.610037658967133, 0, 0 ], [ 0, 20.610037658967133, 0 ], [ 0, 0, 20.61003765896713 ] ], "dte": [ [ [ 3.486989641317755e-8, 4.1635201533215204e-8, 4.1635201533215204e-8 ], [ 4.1635201533215204e-8, 4.16352019122965e-8, -79.46697783048812 ], [ 4.1635201533215204e-8, -79.46697783048812, 4.16352019122965e-8 ] ], [ [ 4.16352019122965e-8, 4.1635201533215204e-8, -79.46697783048812 ], [ 4.1635201533215204e-8, 3.486989641317755e-8, 4.1635201533215204e-8 ], [ -79.46697783048812, 4.1635201533215204e-8, 4.16352019122965e-8 ] ], [ [ 4.16352019122965e-8, -79.46697783048812, 4.1635201533215204e-8 ], [ -79.46697783048812, 4.16352019122965e-8, 4.1635201533215204e-8 ], [ 4.1635201533215204e-8, 4.1635201533215204e-8, 3.486989641317755e-8 ] ] ] } },{ "nsites": 3, "MP_id": "mp-1023924", "formula": "MoS2", "crystal_system": "hexagonal", "point_group": "-6m2", "space_group": "P-6m2", "space_group_number": 187, "input_params": { "structure": "# generated using pymatgen\ndata_MoS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.19031570\n_cell_length_b 3.19031570\n_cell_length_c 17.43950200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoS2\n_chemical_formula_sum 'Mo1 S2'\n_cell_volume 153.72058620\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.00000000 0.00000000 0.00000000 1\n S S1 1 0.33333333 0.66666667 0.08973200 1\n S S2 1 0.33333333 0.66666667 0.91026800 1\n", "ecut": 40, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 18, 18, 3 ], "pseudopotential_md5": [ "5383905d77ffde1151c08672d395cd8b", "d04d977d2ded0820968bcc89f46eb36a" ] }, "dte_output": { "eps_inf": [ [ 6.0167756684443265, -4.804300288051235e-11, -1.2824963384771587e-31 ], [ -4.804385334949273e-11, 6.016775668431278, -2.221348818797448e-31 ], [ 3.847489015516567e-31, -2.221348818797448e-31, 1.4146343829887633 ] ], "dte": [ [ [ -8.045752997935738e-9, -3.731104870646375, 0 ], [ -3.731104870646376, -2.753380232667791e-9, 0 ], [ 0, 0, -1.4111507679888163e-11 ] ], [ [ -3.731104870646376, -2.75337972022763e-9, 0 ], [ -2.7533796689329885e-9, 3.7311048769128132, 0 ], [ 0, 0, 8.14728275759926e-12 ] ], [ [ 0, 0, -1.4111507679888163e-11 ], [ 0, 0, 8.14728275759926e-12 ], [ -1.4111507679888163e-11, 8.14728275759926e-12, 0 ] ] ] } },{ "nsites": 3, "MP_id": "mp-14", "formula": "Se", "crystal_system": "trigonal", "point_group": "32", "space_group": "P3_121", "space_group_number": 152, "input_params": { "structure": "# generated using pymatgen\ndata_Se\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51900000\n_cell_length_b 4.51900000\n_cell_length_c 5.05000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Se\n_chemical_formula_sum Se3\n_cell_volume 89.32900000\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Se Se0 1 0.21920000 0.00000000 0.33333333 1\n Se Se1 1 0.00000000 0.21920000 0.66666667 1\n Se Se2 1 0.78080000 0.78080000 0.00000000 1\n", "ecut": 43, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 11, 11, 8 ], "pseudopotential_md5": [ "fa0729850e676065240795e36d739da6" ] }, "dte_output": { "eps_inf": [ [ 8.66337137, 0, 0 ], [ 0, 8.66337137, 0 ], [ 0, 0, 14.0777048 ] ], "dte": [ [ [ -222.404374, 0, 0 ], [ 0, 222.404374, 0 ], [ 0, 0, 0 ] ], [ [ 0, 222.404374, 0 ], [ 222.404374, 0, 0 ], [ 0, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 3, "MP_id": "mp-961673", "formula": "TiFeTe", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_TiFeTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06586417\n_cell_length_b 4.06586417\n_cell_length_c 4.06586417\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiFeTe\n_chemical_formula_sum 'Ti1 Fe1 Te1'\n_cell_volume 47.52734984\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.25000000 0.25000000 0.25000000 1\n Te Te1 1 0.00000000 0.00000000 0.00000000 1\n Ti Ti2 1 0.50000000 0.50000000 0.50000000 1\n", "ecut": 42, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "684cacc03d2b79e2e4c21a3472097a25", "9bb5366eae1a3c4e0525d0dc9941a6c5", "885941e06f6990d6ee519109f9be668e" ] }, "dte_output": { "eps_inf": [ [ 20.509094082350167, -2.227151986030101e-15, 4.454303972060202e-15 ], [ 0, 20.509094082350167, 4.454303972060202e-15 ], [ 4.454303972060202e-15, 2.227151986030101e-15, 20.50909408235017 ] ], "dte": [ [ [ 4.8484751226651244e-8, 3.9671953571213034e-8, 3.9671953571213034e-8 ], [ 3.9671953571213034e-8, 3.9671954464555814e-8, 41.13017038784425 ], [ 3.9671953571213034e-8, 41.13017038784425, 3.9671954464555814e-8 ] ], [ [ 3.9671954464555814e-8, 3.9671953571213034e-8, 41.13017038784425 ], [ 3.9671953571213034e-8, 4.8484751226651244e-8, 3.9671953571213034e-8 ], [ 41.13017038784425, 3.9671953571213034e-8, 3.9671954464555814e-8 ] ], [ [ 3.9671954464555814e-8, 41.13017038784425, 3.9671953571213034e-8 ], [ 41.13017038784425, 3.9671954464555814e-8, 3.9671953571213034e-8 ], [ 3.9671953571213034e-8, 3.9671953571213034e-8, 4.8484751226651244e-8 ] ] ] } },{ "nsites": 3, "MP_id": "mp-1100395", "formula": "BaBrCl", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_BaBrCl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.21850671\n_cell_length_b 5.21850671\n_cell_length_c 5.21850671\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaBrCl\n_chemical_formula_sum 'Ba1 Br1 Cl1'\n_cell_volume 100.49020680\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.75000000 0.75000000 0.75000000 1\n Br Br1 1 0.00000000 0.00000000 0.00000000 1\n Cl Cl2 1 0.50000000 0.50000000 0.50000000 1\n", "ecut": 28, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "a2f3b9aee48643a5d01b61fb839f4a0c", "c1306e023d87d9d7963c7c888fe85e5e", "4639aca3c71f2d7b4f16ff36478bfd25" ] }, "dte_output": { "eps_inf": [ [ 1.1597798061256213, -8.229240296629404e-17, -8.229240296629404e-17 ], [ -8.229240296629404e-17, 1.1597798061256213, -6.583392237303524e-17 ], [ -8.229240296629404e-17, -4.937544177977643e-17, 1.1597798061256213 ] ], "dte": [ [ [ 2.0821931931522974e-12, 1.1470033684488277e-12, 1.1470033684488277e-12 ], [ 1.1470033684488277e-12, 1.1470043073121077e-12, -0.03911074170650092 ], [ 1.1470033684488277e-12, -0.03911074170650092, 1.1470043073121077e-12 ] ], [ [ 1.1470043073121077e-12, 1.1470033684488277e-12, -0.03911074170650092 ], [ 1.1470033684488277e-12, 2.0821931931522974e-12, 1.1470033684488277e-12 ], [ -0.03911074170650092, 1.1470033684488277e-12, 1.1470043073121077e-12 ] ], [ [ 1.1470043073121077e-12, -0.03911074170650092, 1.1470033684488277e-12 ], [ -0.03911074170650092, 1.1470043073121077e-12, 1.1470033684488277e-12 ], [ 1.1470033684488277e-12, 1.1470033684488277e-12, 2.0821931931522974e-12 ] ] ] } },{ "nsites": 3, "MP_id": "mp-961682", "formula": "TiSnPd", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_TiSnPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29213817\n_cell_length_b 4.29213817\n_cell_length_c 4.29213817\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiSnPd\n_chemical_formula_sum 'Ti1 Sn1 Pd1'\n_cell_volume 55.91213625\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd0 1 0.25000000 0.25000000 0.25000000 1\n Sn Sn1 1 0.00000000 0.00000000 0.00000000 1\n Ti Ti2 1 0.50000000 0.50000000 0.50000000 1\n", "ecut": 42, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "3d3255ca203cc592995389f8bc27ae3a", "f84a115f23f9b72bbf9f1e82f94244d9", "885941e06f6990d6ee519109f9be668e" ] }, "dte_output": { "eps_inf": [ [ 22.452064937770576, 0, 0 ], [ 0, 22.452064937770576, 0 ], [ 0, 0, 22.452064937770576 ] ], "dte": [ [ [ 1.2657944534768562e-7, 7.576747207185982e-8, 7.576747207185982e-8 ], [ 7.576747207185982e-8, 7.576746953786801e-8, 22.969792124263922 ], [ 7.576747207185982e-8, 22.969792124263922, 7.576746953786801e-8 ] ], [ [ 7.576746953786801e-8, 7.576747207185982e-8, 22.969792124263922 ], [ 7.576747207185982e-8, 1.2657944534768562e-7, 7.576747207185982e-8 ], [ 22.969792124263922, 7.576747207185982e-8, 7.576746953786801e-8 ] ], [ [ 7.576746953786801e-8, 22.969792124263922, 7.576747207185982e-8 ], [ 22.969792124263922, 7.576746953786801e-8, 7.576747207185982e-8 ], [ 7.576747207185982e-8, 7.576747207185982e-8, 1.2657944534768562e-7 ] ] ] } },{ "nsites": 3, "MP_id": "mp-961713", "formula": "ZrSnPt", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_ZrSnPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44770184\n_cell_length_b 4.44770184\n_cell_length_c 4.44770184\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrSnPt\n_chemical_formula_sum 'Zr1 Sn1 Pt1'\n_cell_volume 62.21455491\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 1 0.75000000 0.75000000 0.75000000 1\n Sn Sn1 1 0.00000000 0.00000000 0.00000000 1\n Zr Zr2 1 0.50000000 0.50000000 0.50000000 1\n", "ecut": 38, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "0b47193d1f7ff4c51b2fbee7fa5bd587", "f84a115f23f9b72bbf9f1e82f94244d9", "aece4acc710b39967ea1c5290a46b496" ] }, "dte_output": { "eps_inf": [ [ 16.56168663362483, 5.1041415499716916e-15, 5.1041415499716916e-15 ], [ 6.805522066628923e-15, 16.56168663362483, 5.1041415499716916e-15 ], [ 6.805522066628923e-15, 5.1041415499716916e-15, 16.56168663362483 ] ], "dte": [ [ [ -7.462829523490507e-10, -5.984867111996004e-11, -5.984867111996004e-11 ], [ -5.984867111996004e-11, -5.98487257822807e-11, 57.23152381850704 ], [ -5.984867111996004e-11, 57.23152381850704, -5.98487257822807e-11 ] ], [ [ -5.98487257822807e-11, -5.984867111996004e-11, 57.23152381850704 ], [ -5.984867111996004e-11, -7.462829523490507e-10, -5.984867111996004e-11 ], [ 57.23152381850704, -5.984867111996004e-11, -5.98487257822807e-11 ] ], [ [ -5.98487257822807e-11, 57.23152381850704, -5.984867111996004e-11 ], [ 57.23152381850704, -5.98487257822807e-11, -5.984867111996004e-11 ], [ -5.984867111996004e-11, -5.984867111996004e-11, -7.462829523490507e-10 ] ] ] } },{ "nsites": 3, "MP_id": "mp-5967", "formula": "TiCoSb", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_TiCoSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16061630\n_cell_length_b 4.16061630\n_cell_length_c 4.16061630\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiCoSb\n_chemical_formula_sum 'Ti1 Co1 Sb1'\n_cell_volume 50.92816169\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.75000000 0.75000000 0.75000000 1\n Sb Sb1 1 0.50000000 0.50000000 0.50000000 1\n Ti Ti2 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 48, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "5713b5a0a67f391bdcc293928d82e376", "f8f61f2b53a4efa1d1e5aa3360537152", "885941e06f6990d6ee519109f9be668e" ] }, "dte_output": { "eps_inf": [ [ 20.488492233993874, -8.313720980484639e-15, -6.235290735363479e-15 ], [ -8.313720980484639e-15, 20.488492233993874, -6.235290735363479e-15 ], [ -8.313720980484639e-15, -8.313720980484639e-15, 20.488492233993874 ] ], "dte": [ [ [ 1.1673369594289847e-7, 8.756517578609414e-8, 8.756517578609414e-8 ], [ 8.756516972323869e-8, 8.75651697347879e-8, 29.38459852321826 ], [ 8.756516972323869e-8, 29.38459852321826, 8.75651697347879e-8 ] ], [ [ 8.75651697347879e-8, 8.756516972323869e-8, 29.38459852321826 ], [ 8.756517578609414e-8, 1.1673369594289847e-7, 8.756517578609414e-8 ], [ 29.38459852321826, 8.756516972323869e-8, 8.75651697347879e-8 ] ], [ [ 8.75651697347879e-8, 29.38459852321826, 8.756516972323869e-8 ], [ 29.38459852321826, 8.75651697347879e-8, 8.756516972323869e-8 ], [ 8.756517578609414e-8, 8.756517578609414e-8, 1.1673369594289847e-7 ] ] ] } },{ "nsites": 3, "MP_id": "mp-924130", "formula": "TiNiSn", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_TiNiSn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34500248\n_cell_length_b 4.34500248\n_cell_length_c 4.34500248\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiNiSn\n_chemical_formula_sum 'Ti1 Ni1 Sn1'\n_cell_volume 58.00361856\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.25000000 0.25000000 0.25000000 1\n Sn Sn1 1 0.50000000 0.50000000 0.50000000 1\n Ti Ti2 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 49, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "154c27db734b14e0dd500c29763a022f", "f84a115f23f9b72bbf9f1e82f94244d9", "885941e06f6990d6ee519109f9be668e" ] }, "dte_output": { "eps_inf": [ [ 26.46592731527671, -5.474691107748899e-15, -7.299588143665199e-15 ], [ -3.649794071832599e-15, 26.465927315276705, -7.299588143665199e-15 ], [ -5.474691107748899e-15, -5.474691107748899e-15, 26.465927315276705 ] ], "dte": [ [ [ -5.252056369495098e-8, -1.9276247978108794e-8, -1.9276247978108794e-8 ], [ -1.9276247978108794e-8, -1.9276251448678253e-8, 39.79036277666198 ], [ -1.9276247978108794e-8, 39.79036277666198, -1.9276251448678253e-8 ] ], [ [ -1.9276251448678253e-8, -1.9276247978108794e-8, 39.79036277666198 ], [ -1.9276247978108794e-8, -5.252056369495098e-8, -1.9276247978108794e-8 ], [ 39.79036277666198, -1.9276247978108794e-8, -1.9276251448678253e-8 ] ], [ [ -1.9276251448678253e-8, 39.79036277666198, -1.9276247978108794e-8 ], [ 39.79036277666198, -1.9276251448678253e-8, -1.9276247978108794e-8 ], [ -1.9276247978108794e-8, -1.9276247978108794e-8, -5.252056369495098e-8 ] ] ] } },{ "nsites": 3, "MP_id": "mp-1023936", "formula": "WSe2", "crystal_system": "hexagonal", "point_group": "-6m2", "space_group": "P-6m2", "space_group_number": 187, "input_params": { "structure": "# generated using pymatgen\ndata_WSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32706901\n_cell_length_b 3.32706901\n_cell_length_c 17.53447500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural WSe2\n_chemical_formula_sum 'W1 Se2'\n_cell_volume 168.09198899\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 1 0.00000000 0.00000000 0.00000000 1\n Se Se1 1 0.33333333 0.66666667 0.09588200 1\n Se Se2 1 0.33333333 0.66666667 0.90411800 1\n", "ecut": 43, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 17, 17, 3 ], "pseudopotential_md5": [ "5cc2022f801fbc048d974ad783c099de", "fa0729850e676065240795e36d739da6" ] }, "dte_output": { "eps_inf": [ [ 6.304767537338319, 1.259436957390382e-15, -4.919126343361317e-31 ], [ 1.0914098581728831e-15, 6.304767537343219, 8.520176755556242e-31 ], [ 4.919126343361317e-31, 8.520176755556242e-31, 1.4661710752315933 ] ], "dte": [ [ [ 1.6056240102618725e-9, 4.433191766160151, 0 ], [ 4.433191766160154, 5.352084626484631e-10, 0 ], [ 0, 0, 4.250550151327712e-12 ] ], [ [ 4.433191766160151, 5.352083234869656e-10, 0 ], [ 5.35207726642047e-10, -4.433191767400255, 0 ], [ 0, 0, -2.454056274074192e-12 ] ], [ [ 0, 0, 4.250550151327712e-12 ], [ 0, 0, -2.454056274074192e-12 ], [ 4.250550151327712e-12, -2.454056274074191e-12, 0 ] ] ] } },{ "nsites": 3, "MP_id": "mp-37906", "formula": "LiMgN", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_LiMgN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.51432087\n_cell_length_b 3.51432087\n_cell_length_c 3.51432087\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMgN\n_chemical_formula_sum 'Li1 Mg1 N1'\n_cell_volume 30.69087253\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.75000000 0.75000000 0.75000000 1\n Mg Mg1 1 0.25000000 0.25000000 0.25000000 1\n N N2 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 42, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "95920038c34b571d4602d3c8edc376fd", "68e56088aa70f21e7fa64900e21985d4", "e138216fe41ba3e27e637b05d9f4fd1d" ] }, "dte_output": { "eps_inf": [ [ 4.940759252582065, 2.1555804475385944e-15, 2.1555804475385944e-15 ], [ 2.1555804475385944e-15, 4.9407592525820645, 1.7244643580308756e-15 ], [ 2.1555804475385944e-15, 1.2933482685231567e-15, 4.940759252582065 ] ], "dte": [ [ [ -6.171243633787328e-10, -4.295931531284065e-10, -4.295931531284065e-10 ], [ -4.295931531284065e-10, -4.2959292764409944e-10, 3.085585040769154 ], [ -4.295931531284065e-10, 3.085585040769154, -4.2959292764409944e-10 ] ], [ [ -4.2959292764409944e-10, -4.295931531284065e-10, 3.085585040769154 ], [ -4.295931531284065e-10, -6.171243633787328e-10, -4.295931531284065e-10 ], [ 3.085585040769154, -4.295931531284065e-10, -4.2959292764409944e-10 ] ], [ [ -4.2959292764409944e-10, 3.085585040769154, -4.295931531284065e-10 ], [ 3.085585040769154, -4.2959292764409944e-10, -4.295931531284065e-10 ], [ -4.295931531284065e-10, -4.295931531284065e-10, -6.171243633787328e-10 ] ] ] } },{ "nsites": 3, "MP_id": "mp-1023937", "formula": "WS2", "crystal_system": "hexagonal", "point_group": "-6m2", "space_group": "P-6m2", "space_group_number": 187, "input_params": { "structure": "# generated using pymatgen\ndata_WS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.19073083\n_cell_length_b 3.19073083\n_cell_length_c 17.10120100\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural WS2\n_chemical_formula_sum 'W1 S2'\n_cell_volume 150.77786196\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 1 0.33333333 0.66666667 0.50000000 1\n S S1 1 0.66666667 0.33333333 0.40801600 1\n S S2 1 0.66666667 0.33333333 0.59198400 1\n", "ecut": 35, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 18, 18, 3 ], "pseudopotential_md5": [ "5cc2022f801fbc048d974ad783c099de", "d04d977d2ded0820968bcc89f46eb36a" ] }, "dte_output": { "eps_inf": [ [ 5.6622792287208314, -4.464210843007587e-11, 3.205823693792046e-32 ], [ -4.464185728017197e-11, 5.66227922872901, -5.552649517668735e-32 ], [ -3.20582369368571e-32, -5.552649517668735e-32, 1.426495049761446 ] ], "dte": [ [ [ 1.1809343259150172e-9, 5.144603943505899, 0 ], [ 5.144603943505899, 4.921663822479313e-10, 0 ], [ 0, 0, -3.403617426090476e-10 ] ], [ [ 5.1446039435058974, 4.921665227570645e-10, 0 ], [ 4.921662844303892e-10, -5.14460394453777, 0 ], [ 0, 0, 1.9650794371626976e-10 ] ], [ [ 0, 0, -3.403617426090476e-10 ], [ 0, 0, 1.9650794371626969e-10 ], [ -3.4036174260904764e-10, 1.9650794371626976e-10, 0 ] ] ] } },{ "nsites": 3, "MP_id": "mp-961687", "formula": "ZrSnPd", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_ZrSnPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42648826\n_cell_length_b 4.42648826\n_cell_length_c 4.42648826\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrSnPd\n_chemical_formula_sum 'Zr1 Sn1 Pd1'\n_cell_volume 61.32858595\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd0 1 0.75000000 0.75000000 0.75000000 1\n Sn Sn1 1 0.00000000 0.00000000 0.00000000 1\n Zr Zr2 1 0.50000000 0.50000000 0.50000000 1\n", "ecut": 41, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "3d3255ca203cc592995389f8bc27ae3a", "f84a115f23f9b72bbf9f1e82f94244d9", "aece4acc710b39967ea1c5290a46b496" ] }, "dte_output": { "eps_inf": [ [ 19.20199176713588, 5.1778773282634775e-15, 5.1778773282634775e-15 ], [ 1.725959109421159e-15, 19.20199176713588, 3.451918218842318e-15 ], [ 1.725959109421159e-15, 3.451918218842318e-15, 19.20199176713588 ] ], "dte": [ [ [ -1.3444880632648091e-8, -8.71497851939892e-9, -8.71497851939892e-9 ], [ -8.71497851939892e-9, -8.714975264689586e-9, 156.65346509243875 ], [ -8.71497851939892e-9, 156.65346509243875, -8.714975264689586e-9 ] ], [ [ -8.714975264689586e-9, -8.71497851939892e-9, 156.65346509243875 ], [ -8.71497851939892e-9, -1.3444880632648091e-8, -8.71497851939892e-9 ], [ 156.65346509243875, -8.71497851939892e-9, -8.714975264689586e-9 ] ], [ [ -8.714975264689586e-9, 156.65346509243875, -8.71497851939892e-9 ], [ 156.65346509243875, -8.714975264689586e-9, -8.71497851939892e-9 ], [ -8.71497851939892e-9, -8.71497851939892e-9, -1.3444880632648091e-8 ] ] ] } },{ "nsites": 3, "MP_id": "mp-924128", "formula": "HfNiSn", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_HfNiSn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45907922\n_cell_length_b 4.45907922\n_cell_length_c 4.45907922\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfNiSn\n_chemical_formula_sum 'Hf1 Ni1 Sn1'\n_cell_volume 62.69321848\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.00000000 0.00000000 0.00000000 1\n Ni Ni1 1 0.75000000 0.75000000 0.75000000 1\n Sn Sn2 1 0.50000000 0.50000000 0.50000000 1\n", "ecut": 49, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "265c8be12185883798f1f720570796cc", "154c27db734b14e0dd500c29763a022f", "f84a115f23f9b72bbf9f1e82f94244d9" ] }, "dte_output": { "eps_inf": [ [ 22.677602964117295, 8.441952267482493e-15, 8.441952267482493e-15 ], [ 8.441952267482493e-15, 22.677602964117295, 8.441952267482493e-15 ], [ 8.441952267482493e-15, 8.441952267482493e-15, 22.677602964117295 ] ], "dte": [ [ [ 2.5098733219225255e-8, 3.4734412776420546e-8, 3.4734412776420546e-8 ], [ 3.4734412776420546e-8, 3.473442572741701e-8, -193.3274250500327 ], [ 3.4734412776420546e-8, -193.3274250500327, 3.473442572741701e-8 ] ], [ [ 3.473442572741701e-8, 3.4734412776420546e-8, -193.3274250500327 ], [ 3.4734412776420546e-8, 2.5098733219225255e-8, 3.4734412776420546e-8 ], [ -193.3274250500327, 3.4734412776420546e-8, 3.473442572741701e-8 ] ], [ [ 3.473442572741701e-8, -193.3274250500327, 3.4734412776420546e-8 ], [ -193.3274250500327, 3.473442572741701e-8, 3.4734412776420546e-8 ], [ 3.4734412776420546e-8, 3.4734412776420546e-8, 2.5098733219225255e-8 ] ] ] } },{ "nsites": 3, "MP_id": "mp-31455", "formula": "VSbRu", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_VSbRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28860263\n_cell_length_b 4.28860263\n_cell_length_c 4.28860263\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VSbRu\n_chemical_formula_sum 'V1 Sb1 Ru1'\n_cell_volume 55.77408110\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru0 1 0.75000000 0.75000000 0.75000000 1\n Sb Sb1 1 0.50000000 0.50000000 0.50000000 1\n V V2 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 44, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "a7d3fea61dfa1fb0d79b136f1576fc93", "f8f61f2b53a4efa1d1e5aa3360537152", "60d5c9d44949638b2e1ea75987df6626" ] }, "dte_output": { "eps_inf": [ [ 32.29357524412313, 0, -1.8978462664142148e-15 ], [ 5.693538799242644e-15, 32.29357524412313, -1.8978462664142148e-15 ], [ -5.693538799242644e-15, -7.591385065656859e-15, 32.293575244123126 ] ], "dte": [ [ [ 4.7871457945262533e-8, 3.671711293568749e-8, 3.671711293568749e-8 ], [ 3.671711293568749e-8, 3.6717121201350544e-8, 70.32227989935161 ], [ 3.671711293568749e-8, 70.32227989935161, 3.6717121201350544e-8 ] ], [ [ 3.6717121201350544e-8, 3.671711293568749e-8, 70.32227989935161 ], [ 3.671711293568749e-8, 4.7871457945262533e-8, 3.671711293568749e-8 ], [ 70.32227989935161, 3.671711293568749e-8, 3.6717121201350544e-8 ] ], [ [ 3.6717121201350544e-8, 70.32227989935161, 3.671711293568749e-8 ], [ 70.32227989935161, 3.6717121201350544e-8, 3.671711293568749e-8 ], [ 3.671711293568749e-8, 3.671711293568749e-8, 4.7871457945262533e-8 ] ] ] } },{ "nsites": 3, "MP_id": "mp-9813", "formula": "WS2", "crystal_system": "trigonal", "point_group": "3m", "space_group": "R3m", "space_group_number": 160, "input_params": { "structure": "# generated using pymatgen\ndata_WS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.15800000\n_cell_length_b 3.15800000\n_cell_length_c 6.42736331\n_cell_angle_alpha 75.77866302\n_cell_angle_beta 75.77866302\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural WS2\n_chemical_formula_sum 'W1 S2'\n_cell_volume 53.23172504\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n S S0 1 0.41900000 0.41900000 0.74300000 1\n S S1 1 0.24970000 0.24970000 0.25090000 1\n W W2 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 35, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 13, 13, 6 ], "pseudopotential_md5": [ "d04d977d2ded0820968bcc89f46eb36a", "5cc2022f801fbc048d974ad783c099de" ] }, "dte_output": { "eps_inf": [ [ 14.061187875571067, 9.647335303628002e-16, 0 ], [ 9.711544231672152e-16, 14.061187875573463, -1.2428048252982526e-16 ], [ 0, -1.15188093484948e-16, 6.412061932478093 ] ], "dte": [ [ [ -0.2372149518559235, 16.9530977756165, -0.8531450786173406 ], [ 16.953097775616502, -0.07907165061865201, -0.06947484190196404 ], [ -0.8531450786173402, -0.06947484190196396, -0.07640844781485182 ] ], [ [ 16.9530977756165, -0.07907165061865273, -0.069474841901964 ], [ -0.07907165061865531, -17.135705930699416, -0.7729224412694783 ], [ -0.0694748419019639, -0.7729224412694783, -0.0441144379142703 ] ], [ [ -0.8531450786173402, -0.06947484190196387, -0.07640844781485188 ], [ -0.06947484190196392, -0.7729224412694783, -0.04411443791427025 ], [ -0.07640844781485187, -0.04411443791427022, 1.7160525896067056 ] ] ] } },{ "nsites": 3, "MP_id": "mp-1228809", "formula": "AlReSi", "crystal_system": "tetragonal", "point_group": "4mm", "space_group": "I4mm", "space_group_number": 107, "input_params": { "structure": "# generated using pymatgen\ndata_AlReSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.19211500\n_cell_length_b 3.19211500\n_cell_length_c 4.61493814\n_cell_angle_alpha 110.23344207\n_cell_angle_beta 110.23344207\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlReSi\n_chemical_formula_sum 'Al1 Re1 Si1'\n_cell_volume 41.01595517\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.66700000 0.66700000 0.33400000 1\n Re Re1 1 0.00000000 0.00000000 0.00000000 1\n Si Si2 1 0.33300000 0.33300000 0.66600000 1\n", "ecut": 36, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 7, 7, 5 ], "pseudopotential_md5": [ "78862c5e78a128cf554d81281cb3e435", "666b5941b7e39b8dd133bdd15a7807ce", "c43b6e679740ef26375b1564b7e28ec5" ] }, "dte_output": { "eps_inf": [ [ 18.89671705331323, 8.972590149493478e-22, -1.365032304870998e-10 ], [ -6.19409028294735e-16, 18.896717053313225, -1.365032304870998e-10 ], [ -1.365030669749454e-10, -1.3650462913453358e-10, 21.766881954566905 ] ], "dte": [ [ [ 2.6810885287471473, 1.6963984400391636, 3.0296661372505547 ], [ 1.696398440039163, 1.6963984400391623, -3.1765943032394617 ], [ 3.0296661372505542, -3.1765943032394683, 0.3639794272620855 ] ], [ [ 1.6963984400391636, 1.696398440039165, -3.176594303239465 ], [ 1.6963984400391636, 2.6810885287471473, 3.0296661372505547 ], [ -3.1765943032394683, 3.0296661372505542, 0.3639794272620855 ] ], [ [ 3.0296661372505596, -3.1765943032394683, 0.3639794272620928 ], [ -3.1765943032394683, 3.0296661372505596, 0.3639794272620928 ], [ 0.3639794272620957, 0.3639794272620957, -128.7822961727591 ] ] ] } },{ "nsites": 3, "MP_id": "mp-10182", "formula": "LiZnP", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_LiZnP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08637009\n_cell_length_b 4.08637009\n_cell_length_c 4.08637009\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiZnP\n_chemical_formula_sum 'Li1 Zn1 P1'\n_cell_volume 48.25008617\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25000000 0.25000000 0.25000000 1\n P P1 1 0.00000000 0.00000000 0.00000000 1\n Zn Zn2 1 0.75000000 0.75000000 0.75000000 1\n", "ecut": 37, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "95920038c34b571d4602d3c8edc376fd", "8f0c7b8a958a80a8fb54c5edbccaafb8", "b7208972faba33e3ca323724c93f623b" ] }, "dte_output": { "eps_inf": [ [ 11.087562717159017, 1.0968957776107398e-15, 1.0968957776107398e-15 ], [ 0, 11.087562717159019, 1.0968957776107398e-15 ], [ 0, 1.0968957776107398e-15, 11.087562717159019 ] ], "dte": [ [ [ 1.3987250415442145e-8, 9.723578119723696e-9, 9.723578119723696e-9 ], [ 9.723578119723696e-9, 9.723587988950062e-9, -97.39691850691064 ], [ 9.723578119723696e-9, -97.39691850691064, 9.723587988950062e-9 ] ], [ [ 9.723587988950062e-9, 9.723578119723696e-9, -97.39691850691064 ], [ 9.723578119723696e-9, 1.3987250415442145e-8, 9.723578119723696e-9 ], [ -97.39691850691064, 9.723578119723696e-9, 9.723587988950062e-9 ] ], [ [ 9.723587988950062e-9, -97.39691850691064, 9.723578119723696e-9 ], [ -97.39691850691064, 9.723587988950062e-9, 9.723578119723696e-9 ], [ 9.723578119723696e-9, 9.723578119723696e-9, 1.3987250415442145e-8 ] ] ] } },{ "nsites": 3, "MP_id": "mp-3161", "formula": "LiAlSi", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_LiAlSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19314321\n_cell_length_b 4.19314321\n_cell_length_c 4.19314321\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiAlSi\n_chemical_formula_sum 'Li1 Al1 Si1'\n_cell_volume 52.13196422\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.00000000 0.00000000 0.00000000 1\n Li Li1 1 0.50000000 0.50000000 0.50000000 1\n Si Si2 1 0.25000000 0.25000000 0.25000000 1\n", "ecut": 37, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "78862c5e78a128cf554d81281cb3e435", "95920038c34b571d4602d3c8edc376fd", "c43b6e679740ef26375b1564b7e28ec5" ] }, "dte_output": { "eps_inf": [ [ 16.73027188351262, -2.0304362814350885e-15, -2.0304362814350885e-15 ], [ 0, 16.730271883512625, 0 ], [ 0, 0, 16.730271883512625 ] ], "dte": [ [ [ 2.5846803448619527e-9, -6.898586544956323e-10, -6.898586544956323e-10 ], [ -6.898586544956323e-10, -6.898618485497751e-10, -107.25306667300357 ], [ -6.898586544956323e-10, -107.25306667300357, -6.898618485497751e-10 ] ], [ [ -6.898618485497751e-10, -6.898586544956323e-10, -107.25306667300357 ], [ -6.898586544956323e-10, 2.5846803448619527e-9, -6.898586544956323e-10 ], [ -107.25306667300357, -6.898586544956323e-10, -6.898618485497751e-10 ] ], [ [ -6.898618485497751e-10, -107.25306667300357, -6.898586544956323e-10 ], [ -107.25306667300357, -6.898618485497751e-10, -6.898586544956323e-10 ], [ -6.898586544956323e-10, -6.898586544956323e-10, 2.5846803448619527e-9 ] ] ] } },{ "nsites": 3, "MP_id": "mp-1008680", "formula": "TiGePt", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_TiGePt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18168808\n_cell_length_b 4.18168808\n_cell_length_c 4.18168808\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiGePt\n_chemical_formula_sum 'Ti1 Ge1 Pt1'\n_cell_volume 51.70587685\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.50000000 0.50000000 0.50000000 1\n Pt Pt1 1 0.75000000 0.75000000 0.75000000 1\n Ti Ti2 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 42, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "c6b0962d933b720a5ffb128db228a418", "0b47193d1f7ff4c51b2fbee7fa5bd587", "885941e06f6990d6ee519109f9be668e" ] }, "dte_output": { "eps_inf": [ [ 19.240243911048243, 3.0707524373771905e-15, 0 ], [ 3.0707524373771905e-15, 19.240243911048243, -2.0471682915847936e-15 ], [ -2.0471682915847936e-15, -2.0471682915847936e-15, 19.24024391104824 ] ], "dte": [ [ [ 3.681435034143713e-8, 2.0484993482559546e-8, 2.0484993482559546e-8 ], [ 2.0484993482559546e-8, 2.0484994014113557e-8, -15.989488942048363 ], [ 2.0484993482559546e-8, -15.989488942048363, 2.0484994014113557e-8 ] ], [ [ 2.0484994014113557e-8, 2.0484993482559546e-8, -15.989488942048363 ], [ 2.0484993482559546e-8, 3.681435034143713e-8, 2.0484993482559546e-8 ], [ -15.989488942048363, 2.0484993482559546e-8, 2.0484994014113557e-8 ] ], [ [ 2.0484994014113557e-8, -15.989488942048363, 2.0484993482559546e-8 ], [ -15.989488942048363, 2.0484994014113557e-8, 2.0484993482559546e-8 ], [ 2.0484993482559546e-8, 2.0484993482559546e-8, 3.681435034143713e-8 ] ] ] } },{ "nsites": 3, "MP_id": "mp-38011", "formula": "KHS", "crystal_system": "trigonal", "point_group": "3m", "space_group": "R3m", "space_group_number": 160, "input_params": { "structure": "# generated using pymatgen\ndata_KHS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37216719\n_cell_length_b 4.37216719\n_cell_length_c 4.37216719\n_cell_angle_alpha 69.06608172\n_cell_angle_beta 69.06608172\n_cell_angle_gamma 69.06608172\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KHS\n_chemical_formula_sum 'K1 H1 S1'\n_cell_volume 70.33699406\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.34900000 0.34900000 0.34900000 1\n K K1 1 1.00000000 0.00000000 0.00000000 1\n S S2 1 0.50000000 0.50000000 0.50000000 1\n", "ecut": 37, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 10, 10, 10 ], "pseudopotential_md5": [ "0fc3e6344aabf33cd3c7209e54d0eebd", "eda19c81798c3b8849a5539ee0299160", "d04d977d2ded0820968bcc89f46eb36a" ] }, "dte_output": { "eps_inf": [ [ 3.170564133173397, 0, 0 ], [ 0, 3.1705641331740666, 1.1268931396078403e-11 ], [ 0, 1.1268555169339531e-11, 3.1116140767673195 ] ], "dte": [ [ [ 0, -3.7238420070716076, -5.598955621012301 ], [ -3.723842007071608, 0, 0 ], [ -5.598955621012303, 0, 0 ] ], [ [ -3.723842007071608, 0, 0 ], [ 0, 3.723842006953239, -5.59895562101403 ], [ 0, -5.5989556210140305, -2.7587573495483474e-11 ] ], [ [ -5.598955621012303, 0, 0 ], [ 0, -5.59895562101403, -2.758702476204746e-11 ], [ 0, -2.7585927295175437e-11, -5.16946052615697 ] ] ] } },{ "nsites": 3, "MP_id": "mp-30847", "formula": "TiSnPt", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_TiSnPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35577777\n_cell_length_b 4.35577777\n_cell_length_c 4.35577777\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiSnPt\n_chemical_formula_sum 'Ti1 Sn1 Pt1'\n_cell_volume 58.43622394\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 1 0.75000000 0.75000000 0.75000000 1\n Sn Sn1 1 0.50000000 0.50000000 0.50000000 1\n Ti Ti2 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 42, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "0b47193d1f7ff4c51b2fbee7fa5bd587", "f84a115f23f9b72bbf9f1e82f94244d9", "885941e06f6990d6ee519109f9be668e" ] }, "dte_output": { "eps_inf": [ [ 20.064459944138218, -3.622774520476975e-15, -3.622774520476975e-15 ], [ -3.622774520476975e-15, 20.064459944138218, -3.622774520476975e-15 ], [ -3.622774520476975e-15, -3.622774520476975e-15, 20.064459944138218 ] ], "dte": [ [ [ 7.674446680679615e-8, 4.175488821871297e-8, 4.175488821871297e-8 ], [ 4.175488821871297e-8, 4.175488699029189e-8, 44.77438089763053 ], [ 4.175488821871297e-8, 44.77438089763053, 4.175488699029189e-8 ] ], [ [ 4.175488699029189e-8, 4.175488821871297e-8, 44.77438089763053 ], [ 4.175488821871297e-8, 7.674446680679615e-8, 4.175488821871297e-8 ], [ 44.77438089763053, 4.175488821871297e-8, 4.175488699029189e-8 ] ], [ [ 4.175488699029189e-8, 44.77438089763053, 4.175488821871297e-8 ], [ 44.77438089763053, 4.175488699029189e-8, 4.175488821871297e-8 ], [ 4.175488821871297e-8, 4.175488821871297e-8, 7.674446680679615e-8 ] ] ] } },{ "nsites": 3, "MP_id": "mp-31454", "formula": "TaSbRu", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_TaSbRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33810010\n_cell_length_b 4.33810010\n_cell_length_c 4.33810010\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaSbRu\n_chemical_formula_sum 'Ta1 Sb1 Ru1'\n_cell_volume 57.72762749\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru0 1 0.75000000 0.75000000 0.75000000 1\n Sb Sb1 1 0.50000000 0.50000000 0.50000000 1\n Ta Ta2 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 44, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "a7d3fea61dfa1fb0d79b136f1576fc93", "f8f61f2b53a4efa1d1e5aa3360537152", "61ae21bc5ac1cb7e98efd27bc088f0ac" ] }, "dte_output": { "eps_inf": [ [ 19.45393395633085, -3.667243439133396e-15, -3.667243439133396e-15 ], [ 0, 19.453933956330854, -3.667243439133396e-15 ], [ 0, 0, 19.45393395633085 ] ], "dte": [ [ [ -1.7851833344317642e-9, 2.147216997708577e-9, 2.147216997708577e-9 ], [ 2.147216997708577e-9, 2.1472166643874507e-9, 38.469465213106886 ], [ 2.147216997708577e-9, 38.469465213106886, 2.1472166643874507e-9 ] ], [ [ 2.1472166643874507e-9, 2.147216997708577e-9, 38.469465213106886 ], [ 2.147216997708577e-9, -1.7851833344317642e-9, 2.147216997708577e-9 ], [ 38.469465213106886, 2.147216997708577e-9, 2.1472166643874507e-9 ] ], [ [ 2.1472166643874507e-9, 38.469465213106886, 2.147216997708577e-9 ], [ 38.469465213106886, 2.1472166643874507e-9, 2.147216997708577e-9 ], [ 2.147216997708577e-9, 2.147216997708577e-9, -1.7851833344317642e-9 ] ] ] } },{ "nsites": 2, "MP_id": "mp-1225654", "formula": "CuCl", "crystal_system": "trigonal", "point_group": "3m", "space_group": "R3m", "space_group_number": 160, "input_params": { "structure": "# generated using pymatgen\ndata_CuCl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75161867\n_cell_length_b 3.75161867\n_cell_length_c 3.75161867\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuCl\n_chemical_formula_sum 'Cu1 Cl1'\n_cell_volume 37.33714158\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cl Cl0 1 0.25000000 0.25000000 0.25000000 1\n Cu Cu1 1 0.05100000 0.98300000 0.98300000 1\n", "ecut": 42, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 11, 11, 11 ], "pseudopotential_md5": [ "4639aca3c71f2d7b4f16ff36478bfd25", "b0d81a5826bd6cd72c8cc71f12f95127" ] }, "dte_output": { "eps_inf": [ [ 5.845083670636112, 3.543744482875921e-16, 0 ], [ 3.4628263901823553e-16, 5.8450836706870195, -2.3420784474551106e-11 ], [ 9.794352090452987e-16, -2.3420744436295705e-11, 5.067282617609892 ] ], "dte": [ [ [ -1.950596209981779, 59.11663415402161, 29.936429117931894 ], [ 59.11663415402158, -0.6501987366317027, -3.1004506021419926 ], [ 29.936429117931908, -3.1004506021419975, -0.6720344035782213 ] ], [ [ 59.11663415402158, -0.6501987366316951, -3.10045060214201 ], [ -0.6501987366317167, -60.61820381796875, 33.51652109778583 ], [ -3.100450602141998, 33.51652109778583, -0.3879992433796008 ] ], [ [ 29.936429117931908, -3.1004506021419878, -0.6720344035782311 ], [ -3.1004506021419944, 33.516521097785834, -0.38799924337959796 ], [ -0.6720344035782201, -0.38799924337959796, -75.19767240430176 ] ] ] } },{ "nsites": 3, "MP_id": "mp-36111", "formula": "LiMgP", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_LiMgP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25890416\n_cell_length_b 4.25890416\n_cell_length_c 4.25890416\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMgP\n_chemical_formula_sum 'Li1 Mg1 P1'\n_cell_volume 54.62338420\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25000000 0.25000000 0.25000000 1\n Mg Mg1 1 0.75000000 0.75000000 0.75000000 1\n P P2 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 42, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "95920038c34b571d4602d3c8edc376fd", "68e56088aa70f21e7fa64900e21985d4", "8f0c7b8a958a80a8fb54c5edbccaafb8" ] }, "dte_output": { "eps_inf": [ [ 7.220062776628086, -9.689131599259305e-16, 4.844565799629653e-16 ], [ 4.844565799629653e-16, 7.220062776628084, 9.689131599259305e-16 ], [ 9.689131599259305e-16, 0, 7.220062776628086 ] ], "dte": [ [ [ 2.097275754078695e-9, 1.2494210478078853e-9, 1.2494210478078853e-9 ], [ 1.2494210478078853e-9, 1.2494191338705647e-9, -17.47610728767646 ], [ 1.2494210478078853e-9, -17.47610728767646, 1.2494191338705647e-9 ] ], [ [ 1.2494191338705647e-9, 1.2494210478078853e-9, -17.47610728767646 ], [ 1.2494210478078853e-9, 2.097275754078695e-9, 1.2494210478078853e-9 ], [ -17.47610728767646, 1.2494210478078853e-9, 1.2494191338705647e-9 ] ], [ [ 1.2494191338705647e-9, -17.47610728767646, 1.2494210478078853e-9 ], [ -17.47610728767646, 1.2494191338705647e-9, 1.2494210478078853e-9 ], [ 1.2494210478078853e-9, 1.2494210478078853e-9, 2.097275754078695e-9 ] ] ] } },{ "nsites": 3, "MP_id": "mp-505297", "formula": "NbSbRu", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_NbSbRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33767551\n_cell_length_b 4.33767551\n_cell_length_c 4.33767551\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSbRu\n_chemical_formula_sum 'Nb1 Sb1 Ru1'\n_cell_volume 57.71067898\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.00000000 0.00000000 0.00000000 1\n Ru Ru1 1 0.75000000 0.75000000 0.75000000 1\n Sb Sb2 1 0.50000000 0.50000000 0.50000000 1\n", "ecut": 44, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "25c7cdfeba6cdcb245218a1c435aa626", "a7d3fea61dfa1fb0d79b136f1576fc93", "f8f61f2b53a4efa1d1e5aa3360537152" ] }, "dte_output": { "eps_inf": [ [ 22.134257703539706, 1.834160218804493e-15, 5.502480656413479e-15 ], [ 1.834160218804493e-15, 22.134257703539706, 5.502480656413479e-15 ], [ 0, 1.834160218804493e-15, 22.134257703539713 ] ], "dte": [ [ [ 1.4689139932655412e-9, 4.326962405403096e-9, 4.326962405403096e-9 ], [ 4.326962405403096e-9, 4.326957781797623e-9, 93.78693533319532 ], [ 4.326962405403096e-9, 93.78693533319532, 4.326957781797623e-9 ] ], [ [ 4.326957781797623e-9, 4.326962405403096e-9, 93.78693533319532 ], [ 4.326962405403096e-9, 1.4689139932655412e-9, 4.326962405403096e-9 ], [ 93.78693533319532, 4.326962405403096e-9, 4.326957781797623e-9 ] ], [ [ 4.326957781797623e-9, 93.78693533319532, 4.326962405403096e-9 ], [ 93.78693533319532, 4.326957781797623e-9, 4.326962405403096e-9 ], [ 4.326962405403096e-9, 4.326962405403096e-9, 1.4689139932655412e-9 ] ] ] } },{ "nsites": 3, "MP_id": "mp-7581", "formula": "MoSe2", "crystal_system": "trigonal", "point_group": "3m", "space_group": "R3m", "space_group_number": 160, "input_params": { "structure": "# generated using pymatgen\ndata_MoSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.29200000\n_cell_length_b 3.29200000\n_cell_length_c 6.73763440\n_cell_angle_alpha 75.85956615\n_cell_angle_beta 75.85956615\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoSe2\n_chemical_formula_sum 'Mo1 Se2'\n_cell_volume 60.66687598\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.66666667 0.66666667 0.99999999 1\n Se Se1 1 0.41666667 0.41666667 0.74999999 1\n Se Se2 1 0.25033333 0.25033333 0.24900001 1\n", "ecut": 43, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 13, 13, 6 ], "pseudopotential_md5": [ "5383905d77ffde1151c08672d395cd8b", "fa0729850e676065240795e36d739da6" ] }, "dte_output": { "eps_inf": [ [ 16.565121102556816, -1.4445693685149062e-10, -1.7750566235800697e-11 ], [ -1.4445717529828706e-10, 16.565121102573244, -1.7750457186762537e-11 ], [ -1.775038251012547e-11, -1.775038251012547e-11, 7.504728566749598 ] ], "dte": [ [ [ 0.3114213111272519, 13.3707935930158, 5.952022685100153 ], [ 13.3707935930158, 0.10380710395507678, 0.03070773651960731 ], [ 5.952022685100155, 0.030707736519606708, -0.068084213195919 ] ], [ [ 13.3707935930158, 0.10380710395508053, 0.030707736519607034 ], [ 0.10380710395508018, -13.131061355691276, 5.916564445152165 ], [ 0.030707736519607242, 5.916564445152165, -0.039308438850506736 ] ], [ [ 5.952022685100153, 0.03070773651960589, -0.0680842131959165 ], [ 0.030707736519607242, 5.916564445152165, -0.039308438850506694 ], [ -0.06808421319591909, -0.03930843885050658, 29.521424858397186 ] ] ] } },{ "nsites": 3, "MP_id": "mp-1094088", "formula": "NbCoSn", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_NbCoSn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.20624843\n_cell_length_b 4.20624843\n_cell_length_c 4.20624843\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbCoSn\n_chemical_formula_sum 'Nb1 Co1 Sn1'\n_cell_volume 52.62229218\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.25000000 0.25000000 0.25000000 1\n Nb Nb1 1 0.50000000 0.50000000 0.50000000 1\n Sn Sn2 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 48, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "5713b5a0a67f391bdcc293928d82e376", "25c7cdfeba6cdcb245218a1c435aa626", "f84a115f23f9b72bbf9f1e82f94244d9" ] }, "dte_output": { "eps_inf": [ [ 23.57418373801958, 6.0345507882705906e-15, 6.0345507882705906e-15 ], [ 6.0345507882705906e-15, 23.57418373801958, 6.0345507882705906e-15 ], [ 6.0345507882705906e-15, 6.0345507882705906e-15, 23.574183738019585 ] ], "dte": [ [ [ 3.9762787593880586e-8, 3.1262342617828024e-8, 3.1262342617828024e-8 ], [ 3.1262342617828024e-8, 3.1262330121816935e-8, 114.93123962159376 ], [ 3.1262342617828024e-8, 114.93123962159376, 3.1262330121816935e-8 ] ], [ [ 3.1262330121816935e-8, 3.1262342617828024e-8, 114.93123962159376 ], [ 3.1262342617828024e-8, 3.9762787593880586e-8, 3.1262342617828024e-8 ], [ 114.93123962159376, 3.1262342617828024e-8, 3.1262330121816935e-8 ] ], [ [ 3.1262330121816935e-8, 114.93123962159376, 3.1262342617828024e-8 ], [ 114.93123962159376, 3.1262330121816935e-8, 3.1262342617828024e-8 ], [ 3.1262342617828024e-8, 3.1262342617828024e-8, 3.9762787593880586e-8 ] ] ] } },{ "nsites": 3, "MP_id": "mp-28797", "formula": "YHSe", "crystal_system": "hexagonal", "point_group": "-6m2", "space_group": "P-6m2", "space_group_number": 187, "input_params": { "structure": "# generated using pymatgen\ndata_YHSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83330000\n_cell_length_b 3.83330000\n_cell_length_c 3.88760000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YHSe\n_chemical_formula_sum 'Y1 H1 Se1'\n_cell_volume 49.47181267\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.66666667 0.33333333 0.00000000 1\n H H1 1 0.00000000 0.00000000 0.00000000 1\n Se Se2 1 0.33333333 0.66666667 0.50000000 1\n", "ecut": 43, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 10, 10, 10 ], "pseudopotential_md5": [ "673c079459e78b6175bf666abf132fe6", "0fc3e6344aabf33cd3c7209e54d0eebd", "fa0729850e676065240795e36d739da6" ] }, "dte_output": { "eps_inf": [ [ 9.196415774716067, 6.532725953875067e-11, 1.3115902754173978e-27 ], [ 6.532689256167284e-11, 9.196415774701588, -7.5724699858154575e-28 ], [ 1.3115902754173978e-27, -7.572469985815459e-28, 8.993009788214682 ] ], "dte": [ [ [ -2.220501076135943e-8, 13.224707067561315, 0 ], [ 13.224707067561315, -7.612476495015954e-9, 0 ], [ 0, 0, 1.3176133689571747e-9 ] ], [ [ 13.224707067561315, -7.612477309772597e-9, 0 ], [ -7.612476732001352e-9, -13.224707050201106, 0 ], [ 0, 0, -7.607244332581029e-10 ] ], [ [ 0, 0, 1.317613368957174e-9 ], [ 0, 0, -7.607244332581028e-10 ], [ 1.3176133689571747e-9, -7.607244332581029e-10, 0 ] ] ] } },{ "nsites": 3, "MP_id": "mp-36582", "formula": "NaHS", "crystal_system": "trigonal", "point_group": "3m", "space_group": "R3m", "space_group_number": 160, "input_params": { "structure": "# generated using pymatgen\ndata_NaHS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98599982\n_cell_length_b 3.98599982\n_cell_length_c 3.98599982\n_cell_angle_alpha 68.10000428\n_cell_angle_beta 68.10000428\n_cell_angle_gamma 68.10000428\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaHS\n_chemical_formula_sum 'Na1 H1 S1'\n_cell_volume 52.46950178\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.13600000 0.13600000 0.13600000 1\n Na Na1 1 0.50000000 0.50000000 0.50000000 1\n S S2 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 10, 10, 10 ], "pseudopotential_md5": [ "0fc3e6344aabf33cd3c7209e54d0eebd", "46c0edc0dbb85158a81fb84cd55fe3e3", "d04d977d2ded0820968bcc89f46eb36a" ] }, "dte_output": { "eps_inf": [ [ 3.433828391835127, 0, 0 ], [ 0, 3.4338283918786976, 0 ], [ 0, 0, 3.011597290239451 ] ], "dte": [ [ [ 0, 1.2440258958815054, 0.36785178264008506 ], [ 1.2440258958815054, 0, 0 ], [ 0.36785178264008506, 0, 0 ] ], [ [ 1.2440258958815054, 0, 0 ], [ 0, -1.244025895903776, 0.36785178264667046 ], [ 0, 0.36785178264667007, 9.194927319605487e-17 ] ], [ [ 0.3678517826400854, 0, 0 ], [ 0, 0.3678517826466702, 1.379239097940823e-16 ], [ 0, -1.8389854639210975e-16, 0.8239210361226912 ] ] ] } },{ "nsites": 3, "MP_id": "mp-567636", "formula": "VFeSb", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_VFeSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11960428\n_cell_length_b 4.11960428\n_cell_length_c 4.11960428\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VFeSb\n_chemical_formula_sum 'V1 Fe1 Sb1'\n_cell_volume 49.43693121\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.75000000 0.75000000 0.75000000 1\n Sb Sb1 1 0.50000000 0.50000000 0.50000000 1\n V V2 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 42, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "684cacc03d2b79e2e4c21a3472097a25", "f8f61f2b53a4efa1d1e5aa3360537152", "60d5c9d44949638b2e1ea75987df6626" ] }, "dte_output": { "eps_inf": [ [ 32.5720516508014, 4.282249281668531e-15, 4.282249281668531e-15 ], [ 0, 32.5720516508014, 1.2846747845005594e-14 ], [ 0, 1.2846747845005594e-14, 32.5720516508014 ] ], "dte": [ [ [ 1.1084889684529162e-7, 1.3622545690346287e-7, 1.3622545690346287e-7 ], [ 1.3622545690346287e-7, 1.3622544776784045e-7, 100.02897528313224 ], [ 1.3622545690346287e-7, 100.02897528313224, 1.3622544776784045e-7 ] ], [ [ 1.3622544776784045e-7, 1.3622545690346287e-7, 100.02897528313224 ], [ 1.3622545690346287e-7, 1.1084889684529162e-7, 1.3622545690346287e-7 ], [ 100.02897528313224, 1.3622545690346287e-7, 1.3622544776784045e-7 ] ], [ [ 1.3622544776784045e-7, 100.02897528313224, 1.3622545690346287e-7 ], [ 100.02897528313224, 1.3622544776784045e-7, 1.3622545690346287e-7 ], [ 1.3622545690346287e-7, 1.3622545690346287e-7, 1.1084889684529162e-7 ] ] ] } },{ "nsites": 3, "MP_id": "mp-961678", "formula": "ScCoTe", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_ScCoTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17900098\n_cell_length_b 4.17900098\n_cell_length_c 4.17900098\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScCoTe\n_chemical_formula_sum 'Sc1 Co1 Te1'\n_cell_volume 51.60626407\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.25000000 0.25000000 0.25000000 1\n Sc Sc1 1 0.00000000 0.00000000 0.00000000 1\n Te Te2 1 0.50000000 0.50000000 0.50000000 1\n", "ecut": 48, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "5713b5a0a67f391bdcc293928d82e376", "9c47eb5faa5d309169e03345c127c607", "9bb5366eae1a3c4e0525d0dc9941a6c5" ] }, "dte_output": { "eps_inf": [ [ 17.067669668524555, -7.178919404589315e-15, -6.153359489647984e-15 ], [ -7.178919404589315e-15, 17.067669668524555, -6.153359489647984e-15 ], [ -6.153359489647984e-15, -6.153359489647984e-15, 17.06766966852456 ] ], "dte": [ [ [ -1.4087006118009493e-7, -1.1438000313494784e-7, -1.1438000313494784e-7 ], [ -1.1438000313494784e-7, -1.1438000265426892e-7, 101.12494068005957 ], [ -1.1438000313494784e-7, 101.12494068005957, -1.1438000265426892e-7 ] ], [ [ -1.1438000265426892e-7, -1.1438000313494784e-7, 101.12494068005957 ], [ -1.1438000313494784e-7, -1.4087006118009493e-7, -1.1438000313494784e-7 ], [ 101.12494068005957, -1.1438000313494784e-7, -1.1438000265426892e-7 ] ], [ [ -1.1438000265426892e-7, 101.12494068005957, -1.1438000313494784e-7 ], [ 101.12494068005957, -1.1438000265426892e-7, -1.1438000313494784e-7 ], [ -1.1438000313494784e-7, -1.1438000313494784e-7, -1.4087006118009493e-7 ] ] ] } },{ "nsites": 3, "MP_id": "mp-1207095", "formula": "SiPAu", "crystal_system": "trigonal", "point_group": "3m", "space_group": "R3m", "space_group_number": 160, "input_params": { "structure": "# generated using pymatgen\ndata_SiPAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73844423\n_cell_length_b 3.73844423\n_cell_length_c 6.56506048\n_cell_angle_alpha 73.45772289\n_cell_angle_beta 73.45772289\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiPAu\n_chemical_formula_sum 'Si1 P1 Au1'\n_cell_volume 75.04328523\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au0 1 0.13520000 0.13520000 0.59440000 1\n P P1 1 0.00000000 0.00000000 0.00000000 1\n Si Si2 1 0.27210000 0.27210000 0.18370000 1\n", "ecut": 34, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 12, 12, 7 ], "pseudopotential_md5": [ "c7aad024666217ec1d13d5db47e37d23", "8f0c7b8a958a80a8fb54c5edbccaafb8", "c43b6e679740ef26375b1564b7e28ec5" ] }, "dte_output": { "eps_inf": [ [ 11.235495616403693, 8.793619694921869e-16, -7.052638437758341e-16 ], [ 8.0119631977054e-16, 11.235495616376175, 4.8219946894719435e-11 ], [ 6.575670112568023e-16, 4.8221032852989466e-11, 17.949436560873163 ] ], "dte": [ [ [ -0.04551150195729701, 21.280718444740113, 16.26608899842155 ], [ 21.28071844474011, -0.01517050065352955, -0.2016854568066427 ], [ 16.26608899842155, -0.20168545680664482, 1.2537710212992836 ] ], [ [ 21.28071844474011, -0.015170500653538595, -0.20168545680664698 ], [ -0.015170500653540529, -21.315753215037347, 16.498975303943638 ], [ -0.2016854568066455, 16.498975303943638, 0.7238650364478733 ] ], [ [ 16.26608899842155, -0.20168545680664435, 1.2537710212992828 ], [ -0.2016854568066455, 16.498975303943638, 0.7238650364478694 ], [ 1.253771021299282, 0.7238650364478687, -70.4576120135447 ] ] ] } },{ "nsites": 3, "MP_id": "mp-1100408", "formula": "TaSnRh", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_TaSnRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42516822\n_cell_length_b 4.42516822\n_cell_length_c 4.42516822\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaSnRh\n_chemical_formula_sum 'Ta1 Sn1 Rh1'\n_cell_volume 61.27373552\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh0 1 0.75000000 0.75000000 0.75000000 1\n Sn Sn1 1 0.00000000 0.00000000 0.00000000 1\n Ta Ta2 1 0.50000000 0.50000000 0.50000000 1\n", "ecut": 44, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "b81871f84fea2094721fe1b304d613a3", "f84a115f23f9b72bbf9f1e82f94244d9", "61ae21bc5ac1cb7e98efd27bc088f0ac" ] }, "dte_output": { "eps_inf": [ [ 20.267457624030367, 5.1825124102499406e-15, 5.1825124102499406e-15 ], [ 5.1825124102499406e-15, 20.267457624030367, 5.1825124102499406e-15 ], [ 5.1825124102499406e-15, 5.1825124102499406e-15, 20.267457624030367 ] ], "dte": [ [ [ -9.63812862660691e-9, -6.885500789307382e-9, -6.885500789307382e-9 ], [ -6.885500789307382e-9, -6.8854986724341385e-9, -66.84813450778513 ], [ -6.885500789307382e-9, -66.84813450778513, -6.8854986724341385e-9 ] ], [ [ -6.8854986724341385e-9, -6.885500789307382e-9, -66.84813450778513 ], [ -6.885500789307382e-9, -9.63812862660691e-9, -6.885500789307382e-9 ], [ -66.84813450778513, -6.885500789307382e-9, -6.8854986724341385e-9 ] ], [ [ -6.8854986724341385e-9, -66.84813450778513, -6.885500789307382e-9 ], [ -66.84813450778513, -6.8854986724341385e-9, -6.885500789307382e-9 ], [ -6.885500789307382e-9, -6.885500789307382e-9, -9.63812862660691e-9 ] ] ] } },{ "nsites": 3, "MP_id": "mp-7575", "formula": "LiZnN", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_LiZnN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.44855977\n_cell_length_b 3.44855977\n_cell_length_c 3.44855977\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiZnN\n_chemical_formula_sum 'Li1 Zn1 N1'\n_cell_volume 29.00001850\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25000000 0.25000000 0.25000000 1\n N N1 1 0.00000000 0.00000000 0.00000000 1\n Zn Zn2 1 0.75000000 0.75000000 0.75000000 1\n", "ecut": 42, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "95920038c34b571d4602d3c8edc376fd", "e138216fe41ba3e27e637b05d9f4fd1d", "b7208972faba33e3ca323724c93f623b" ] }, "dte_output": { "eps_inf": [ [ 7.118800727959711, 2.2812621564894443e-15, 2.2812621564894443e-15 ], [ 2.2812621564894443e-15, 7.118800727959711, 2.2812621564894443e-15 ], [ 2.737514587787333e-15, 2.2812621564894443e-15, 7.118800727959711 ] ], "dte": [ [ [ 3.1159169906464207e-9, 1.623520048395127e-9, 1.623520048395127e-9 ], [ 1.623520048395127e-9, 1.6235216076697893e-9, -24.99721437481724 ], [ 1.623520048395127e-9, -24.99721437481724, 1.6235216076697893e-9 ] ], [ [ 1.6235216076697893e-9, 1.623520048395127e-9, -24.99721437481724 ], [ 1.623520048395127e-9, 3.1159169906464207e-9, 1.623520048395127e-9 ], [ -24.99721437481724, 1.623520048395127e-9, 1.6235216076697893e-9 ] ], [ [ 1.6235216076697893e-9, -24.99721437481724, 1.623520048395127e-9 ], [ -24.99721437481724, 1.6235216076697893e-9, 1.623520048395127e-9 ], [ 1.623520048395127e-9, 1.623520048395127e-9, 3.1159169906464207e-9 ] ] ] } },{ "nsites": 3, "MP_id": "mp-10616", "formula": "BaLiAs", "crystal_system": "hexagonal", "point_group": "-6m2", "space_group": "P-6m2", "space_group_number": 187, "input_params": { "structure": "# generated using pymatgen\ndata_BaLiAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52500000\n_cell_length_b 4.52500000\n_cell_length_c 4.30300000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaLiAs\n_chemical_formula_sum 'Ba1 Li1 As1'\n_cell_volume 76.30256626\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.66666667 0.33333333 0.00000000 1\n Li Li1 1 0.00000000 0.00000000 0.50000000 1\n As As2 1 0.33333333 0.66666667 0.50000000 1\n", "ecut": 37, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 10, 10, 10 ], "pseudopotential_md5": [ "a2f3b9aee48643a5d01b61fb839f4a0c", "95920038c34b571d4602d3c8edc376fd", "b7c975bd6799af77a50e149053ff0ea6" ] }, "dte_output": { "eps_inf": [ [ 9.047095129535851, 1.3872486440837987e-15, 2.314787754896317e-29 ], [ 1.635017942165954e-15, 9.04709512954006, -4.009330000219763e-29 ], [ -2.314787754896317e-29, -4.009330000219762e-29, 11.768157197660571 ] ], "dte": [ [ [ 6.414557602630853e-8, 93.33514207865741, 0 ], [ 93.33514207865741, 2.13818478843589e-8, 0 ], [ 0, 0, 1.537906531993242e-7 ] ], [ [ 93.33514207865741, 2.138185711666844e-8, 0 ], [ 2.1381854842077066e-8, -93.33514212808548, 0 ], [ 0, 0, -8.879107502350142e-8 ] ], [ [ 0, 0, 1.537906531993242e-7 ], [ 0, 0, -8.879107502350142e-8 ], [ 1.537906531993242e-7, -8.879107502350142e-8, 0 ] ] ] } },{ "nsites": 3, "MP_id": "mp-3432", "formula": "ScNiSb", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_ScNiSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28648131\n_cell_length_b 4.28648131\n_cell_length_c 4.28648131\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScNiSb\n_chemical_formula_sum 'Sc1 Ni1 Sb1'\n_cell_volume 55.69135766\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.25000000 0.25000000 0.25000000 1\n Sb Sb1 1 0.00000000 0.00000000 0.00000000 1\n Sc Sc2 1 0.50000000 0.50000000 0.50000000 1\n", "ecut": 49, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "154c27db734b14e0dd500c29763a022f", "f8f61f2b53a4efa1d1e5aa3360537152", "9c47eb5faa5d309169e03345c127c607" ] }, "dte_output": { "eps_inf": [ [ 17.873708416628276, -7.602661241364238e-15, -4.751663275852649e-15 ], [ -7.602661241364238e-15, 17.87370841662828, -1.9006653103410595e-15 ], [ -7.602661241364238e-15, -4.751663275852649e-15, 17.87370841662828 ] ], "dte": [ [ [ 1.3295802548123073e-7, 1.0774821887254165e-7, 1.0774821887254165e-7 ], [ 1.077481856066889e-7, 1.0774818609572243e-7, -152.90376152528407 ], [ 1.077481856066889e-7, -152.90376152528407, 1.0774818609572243e-7 ] ], [ [ 1.0774818609572243e-7, 1.077481856066889e-7, -152.90376152528407 ], [ 1.0774821887254165e-7, 1.3295802548123073e-7, 1.0774821887254165e-7 ], [ -152.90376152528407, 1.077481856066889e-7, 1.0774818609572243e-7 ] ], [ [ 1.0774818609572243e-7, -152.90376152528407, 1.077481856066889e-7 ], [ -152.90376152528407, 1.0774818609572243e-7, 1.077481856066889e-7 ], [ 1.0774821887254165e-7, 1.0774821887254165e-7, 1.3295802548123073e-7 ] ] ] } },{ "nsites": 4, "MP_id": "mp-8884", "formula": "ZnTe", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_ZnTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27300000\n_cell_length_b 4.27300000\n_cell_length_c 6.98900000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnTe\n_chemical_formula_sum 'Zn2 Te2'\n_cell_volume 110.51251379\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.33333333 0.66666667 0.00000000 1\n Zn Zn1 1 0.66666667 0.33333333 0.50000000 1\n Te Te2 1 0.33333333 0.66666667 0.37500000 1\n Te Te3 1 0.66666667 0.33333333 0.87500000 1\n", "ecut": 40, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 11, 11, 7 ], "pseudopotential_md5": [ "b7208972faba33e3ca323724c93f623b", "9bb5366eae1a3c4e0525d0dc9941a6c5" ] }, "dte_output": { "eps_inf": [ [ 8.954871673069903, 0, 0 ], [ 1.0660179537674832e-15, 8.95487167301318, 0 ], [ -7.8441672561648145e-28, 1.3586496230697173e-27, 8.88326566809243 ] ], "dte": [ [ [ 0, 0, -29.841482742758448 ], [ 0, 0, 1.251257341062762e-10 ], [ -29.841482742758448, 1.2512014614030146e-10, 0 ] ], [ [ 0, 0, 1.2511526099184573e-10 ], [ 0, 0, -29.841482742401197 ], [ 1.2511698988560975e-10, -29.841482742401197, 0 ] ], [ [ -29.841482742758437, 1.25117756943052e-10, 0 ], [ 1.2511372167282896e-10, -29.84148274240119, 0 ], [ 0, 0, 86.22277149088269 ] ] ] } },{ "nsites": 4, "MP_id": "mp-22894", "formula": "AgI", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_AgI\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.71500000\n_cell_length_b 4.71500000\n_cell_length_c 7.61000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgI\n_chemical_formula_sum 'Ag2 I2'\n_cell_volume 146.51385070\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.33333333 0.66666667 0.00000000 1\n Ag Ag1 1 0.66666667 0.33333333 0.50000000 1\n I I2 1 0.33333333 0.66666667 0.37990000 1\n I I3 1 0.66666667 0.33333333 0.87990000 1\n", "ecut": 43, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 11, 11, 7 ], "pseudopotential_md5": [ "f1387852c259f40e787bda5e49a25a92", "5ef4a49740ca641f136ea9d6dc184ba3" ] }, "dte_output": { "eps_inf": [ [ 5.41168019455676, -1.0836924059720198e-15, 0 ], [ -1.3308752772034736e-15, 5.411680194468018, 0 ], [ -7.108828564312768e-28, 1.2312852255562795e-27, 5.33225921578395 ] ], "dte": [ [ [ 0, 0, -6.03471112076689 ], [ 0, 0, 6.122453102347788e-10 ], [ -6.03471112076689, 6.122458370963724e-10, 0 ] ], [ [ 0, 0, 6.122466501621029e-10 ], [ 0, 0, -6.034711119938538 ], [ 6.122470248413781e-10, -6.034711119938538, 0 ] ], [ [ -6.03471112076689, 6.122469162669895e-10, 0 ], [ 6.122470248413781e-10, -6.034711119938538, 0 ], [ 0, 0, 2.4735302415868987 ] ] ] } },{ "nsites": 4, "MP_id": "mp-1184046", "formula": "CuCl", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_CuCl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.67048297\n_cell_length_b 3.67048297\n_cell_length_c 6.01483000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuCl\n_chemical_formula_sum 'Cu2 Cl2'\n_cell_volume 70.17790751\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.66666667 0.33333333 0.87461100 1\n Cu Cu1 1 0.33333333 0.66666667 0.37461100 1\n Cl Cl2 1 0.66666667 0.33333333 0.50038900 1\n Cl Cl3 1 0.33333333 0.66666667 0.00038900 1\n", "ecut": 42, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 11, 11, 7 ], "pseudopotential_md5": [ "b0d81a5826bd6cd72c8cc71f12f95127", "4639aca3c71f2d7b4f16ff36478bfd25" ] }, "dte_output": { "eps_inf": [ [ 5.577871192527743, 7.541592172323834e-16, 0 ], [ 0, 5.577871192617613, 0 ], [ 0, 0, 5.569478425393907 ] ], "dte": [ [ [ 0, 0, -39.549813524615885 ], [ 0, 0, 7.52539743923366e-9 ], [ -39.549813524615885, 7.525393039414768e-9, 0 ] ], [ [ 0, 0, 7.525392409275149e-9 ], [ 0, 0, -39.54981351670275 ], [ 7.525388846261832e-9, -39.54981351670275, 0 ] ], [ [ -39.549813524615885, 7.525390545570422e-9, 0 ], [ 7.525388846261832e-9, -39.549813516702734, 0 ], [ 0, 0, 74.99163541395646 ] ] ] } },{ "nsites": 4, "MP_id": "mp-1219312", "formula": "ScCuSe2", "crystal_system": "trigonal", "point_group": "3m", "space_group": "P3m1", "space_group_number": 156, "input_params": { "structure": "# generated using pymatgen\ndata_ScCuSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95082070\n_cell_length_b 3.95082070\n_cell_length_c 6.36459100\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScCuSe2\n_chemical_formula_sum 'Sc1 Cu1 Se2'\n_cell_volume 86.03512066\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.00000000 0.00000000 0.00000000 1\n Cu Cu1 1 0.33333333 0.66666667 0.37200000 1\n Se Se2 1 0.33333333 0.66666667 0.75500000 1\n Se Se3 1 0.66666667 0.33333333 0.24500000 1\n", "ecut": 43, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 11, 11, 7 ], "pseudopotential_md5": [ "9c47eb5faa5d309169e03345c127c607", "b0d81a5826bd6cd72c8cc71f12f95127", "fa0729850e676065240795e36d739da6" ] }, "dte_output": { "eps_inf": [ [ 13.67600950805863, 9.802442486289916e-11, 0 ], [ 9.802350710827249e-11, 13.676009507974811, 0 ], [ 0, 0, 12.00536180512792 ] ], "dte": [ [ [ -1.0847821614099064e-7, -64.83398948408409, -23.805977681277128 ], [ -64.83398948408409, -3.515666635540934e-8, 7.60969056992436e-11 ], [ -23.805977681277128, 7.609152237297441e-11, 1.2005097001405629e-19 ] ], [ [ -64.83398948408409, -3.515666762033465e-8, 7.609541214336237e-11 ], [ -3.5156671667621224e-8, 64.83398956600406, -23.805977680819275 ], [ 7.609560627586737e-11, -23.805977680819275, 1.550056487719162e-8 ] ], [ [ -23.805977681277128, 7.609247172521183e-11, 1.200518094056125e-19 ], [ 7.609560627586733e-11, -23.805977680819275, 1.550056487719162e-8 ], [ 1.2005060301280409e-19, 1.550056487719162e-8, -106.71253793314197 ] ] ] } },{ "nsites": 4, "MP_id": "mp-661", "formula": "AlN", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_AlN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.13900000\n_cell_length_b 3.13900000\n_cell_length_c 5.06600000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlN\n_chemical_formula_sum 'Al2 N2'\n_cell_volume 43.22932439\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.66666667 0.33333333 0.50000000 1\n Al Al1 1 0.33333333 0.66666667 0.00000000 1\n N N2 1 0.66666667 0.33333333 0.88000000 1\n N N3 1 0.33333333 0.66666667 0.38000000 1\n", "ecut": 42, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 11, 11, 7 ], "pseudopotential_md5": [ "78862c5e78a128cf554d81281cb3e435", "e138216fe41ba3e27e637b05d9f4fd1d" ] }, "dte_output": { "eps_inf": [ [ 4.467513984869247, -3.0607299866980663e-16, 2.0021181125878637e-28 ], [ -2.5024532009375945e-16, 4.467513984845455, -1.155923431248063e-28 ], [ 2.0021181125878637e-28, -1.1559234312480626e-28, 4.686843604861713 ] ], "dte": [ [ [ 0, 0, -0.259084233771829 ], [ 0, 0, 3.678213918330116e-11 ], [ -0.25908423377182904, 3.678219498491986e-11, 0 ] ], [ [ 0, 0, 3.6782117879929496e-11 ], [ 0, 0, -0.25908423372757894 ], [ 3.6782173661842636e-11, -0.25908423372757894, 0 ] ], [ [ -0.25908423377182904, 3.678218922974894e-11, 0 ], [ 3.6782173661842655e-11, -0.25908423372757894, 0 ], [ 0, 0, -3.4034994516736274 ] ] ] } },{ "nsites": 4, "MP_id": "mp-8882", "formula": "GaP", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_GaP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75900000\n_cell_length_b 3.75900000\n_cell_length_c 6.17400000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaP\n_chemical_formula_sum 'Ga2 P2'\n_cell_volume 75.55129416\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.66666667 0.33333333 0.50000000 1\n Ga Ga1 1 0.33333333 0.66666667 0.00000000 1\n P P2 1 0.66666667 0.33333333 0.87400000 1\n P P3 1 0.33333333 0.66666667 0.37400000 1\n", "ecut": 40, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 11, 11, 7 ], "pseudopotential_md5": [ "e392652e1bbb8ec72d6cb1a4f1fca02a", "8f0c7b8a958a80a8fb54c5edbccaafb8" ] }, "dte_output": { "eps_inf": [ [ 10.248035090910498, 0, -6.687575158649835e-28 ], [ 2.743490731388291e-15, 10.248035090728319, 3.8610733180343073e-28 ], [ 1.1145958597749728e-27, 3.8610733180343073e-28, 10.534651771741759 ] ], "dte": [ [ [ 0, 0, -10.914753754957903 ], [ 0, 0, 4.02596801018547e-10 ], [ -10.914753754957903, 4.025978227418903e-10, 0 ] ], [ [ 0, 0, 4.0259691331067405e-10 ], [ 0, 0, -10.914753754278019 ], [ 4.025973830831247e-10, -10.914753754278019, 0 ] ], [ [ -10.914753754957903, 4.025988273974634e-10, 0 ], [ 4.0259738308312465e-10, -10.914753754278022, 0 ], [ 0, 0, 56.28743073365923 ] ] ] } },{ "nsites": 4, "MP_id": "mp-380", "formula": "ZnSe", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_ZnSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99600000\n_cell_length_b 3.99600000\n_cell_length_c 6.62600000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnSe\n_chemical_formula_sum 'Zn2 Se2'\n_cell_volume 91.62901585\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.33333333 0.66666667 0.00000000 1\n Zn Zn1 1 0.66666667 0.33333333 0.50000000 1\n Se Se2 1 0.33333333 0.66666667 0.37500000 1\n Se Se3 1 0.66666667 0.33333333 0.87500000 1\n", "ecut": 43, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 11, 11, 6 ], "pseudopotential_md5": [ "b7208972faba33e3ca323724c93f623b", "fa0729850e676065240795e36d739da6" ] }, "dte_output": { "eps_inf": [ [ 1.0066216676256352, -5.062837278915784e-14, 1.6382655456819563e-30 ], [ -5.0626637595914774e-14, 1.0066216676257402, -2.8375591613955916e-30 ], [ -1.638265545638567e-30, -2.837559161395592e-30, 1.0066215777476457 ] ], "dte": [ [ [ 0, 0, -0.9396220333449774 ], [ 0, 0, -5.385555850803514e-9 ], [ -0.9396220333449767, -5.385555956109295e-9, 0 ] ], [ [ 0, 0, -5.385555866330337e-9 ], [ 0, 0, -0.9396220395868569 ], [ -5.385556025828973e-9, -0.9396220395868569, 0 ] ], [ [ -0.9396220333449766, -5.385555958872942e-9, 0 ], [ -5.3855560258289745e-9, -0.9396220395868569, 0 ], [ 0, 0, -20.75609437444348 ] ] ] } },{ "nsites": 4, "MP_id": "mp-966800", "formula": "InP", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_InP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.20489524\n_cell_length_b 4.20489524\n_cell_length_c 6.89302600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InP\n_chemical_formula_sum 'In2 P2'\n_cell_volume 105.54821885\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.66666667 0.33333333 0.50001600 1\n In In1 1 0.33333333 0.66666667 0.00001600 1\n P P2 1 0.66666667 0.33333333 0.87498500 1\n P P3 1 0.33333333 0.66666667 0.37498500 1\n", "ecut": 35, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 11, 11, 7 ], "pseudopotential_md5": [ "0ef5582c99397f4fb2f2584a5a2b390a", "8f0c7b8a958a80a8fb54c5edbccaafb8" ] }, "dte_output": { "eps_inf": [ [ 13.373831899160708, -4.0114606475524444e-15, -3.985607818375424e-28 ], [ -3.2951000837847328e-15, 13.37383189924084, 6.903275240492335e-28 ], [ 3.985607818375424e-28, 6.903275240492335e-28, 11.43209189741256 ] ], "dte": [ [ [ 0, 0, 60.04938633444731 ], [ 0, 0, -3.3434457968794996e-8 ], [ 60.04938633444731, -3.343446381958218e-8, 0 ] ], [ [ 0, 0, -3.343445940190486e-8 ], [ 0, 0, 60.049386296229386 ], [ -3.343446030973712e-8, 60.04938629622939, 0 ] ], [ [ 60.04938633444731, -3.343446362720215e-8, 0 ], [ -3.343446030973711e-8, 60.049386296229386, 0 ], [ 0, 0, 147.76675576530639 ] ] ] } },{ "nsites": 4, "MP_id": "mp-1067154", "formula": "KNO2", "crystal_system": "monoclinic", "point_group": "m", "space_group": "Cm", "space_group_number": 8, "input_params": { "structure": "# generated using pymatgen\ndata_KNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.02628481\n_cell_length_b 6.02628481\n_cell_length_c 6.05980207\n_cell_angle_alpha 69.70676115\n_cell_angle_beta 69.70676115\n_cell_angle_gamma 68.63696055\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KNO2\n_chemical_formula_sum 'K1 N1 O2'\n_cell_volume 186.00190550\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.00000000 0.00000000 0.00000000 1\n N N1 1 0.48600000 0.48600000 0.50000000 1\n O O2 1 0.61100000 0.22300000 0.55600000 1\n O O3 1 0.22300000 0.61100000 0.55600000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 9, 9, 9 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "e138216fe41ba3e27e637b05d9f4fd1d", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 1.4728967545023712, 0, 0.06676823212468723 ], [ 0, 1.8168637501738634, 0 ], [ 0.06676823212468726, 0, 1.4529236637736411 ] ], "dte": [ [ [ 2.6413398774987527, 0, 1.4890122319430903 ], [ 0, 0.5037012773155796, 0 ], [ 1.4890122319430907, 0, 1.4459547096150076 ] ], [ [ 0, 0.5037012773155796, 0 ], [ 0.5037012773155796, 0, 0.7752536046621161 ], [ 0, 0.7752536046621163, 0 ] ], [ [ 1.4890122319430903, 0, 1.4459547096150067 ], [ 0, 0.7752536046621161, 0 ], [ 1.4459547096150067, 0, 1.9388086537196885 ] ] ] } },{ "nsites": 4, "MP_id": "mp-999498", "formula": "N2", "crystal_system": "cubic", "point_group": "23", "space_group": "I2_13", "space_group_number": 199, "input_params": { "structure": "# generated using pymatgen\ndata_N2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.24586321\n_cell_length_b 3.24586321\n_cell_length_c 3.24586321\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural N2\n_chemical_formula_sum N4\n_cell_volume 26.32502250\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n N N0 1 0.32560000 0.00000000 1.00000000 1\n N N1 1 0.17440000 0.67440000 0.17440000 1\n N N2 1 0.50000000 0.50000000 0.32560000 1\n N N3 1 1.00000000 0.82560000 0.50000000 1\n", "ecut": 42, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 6, 6, 6 ], "pseudopotential_md5": [ "e138216fe41ba3e27e637b05d9f4fd1d" ] }, "dte_output": { "eps_inf": [ [ 4.449101751029369, 0, 0 ], [ 0, 4.449101751029369, 0 ], [ 0, 0, 4.449101751029369 ] ], "dte": [ [ [ -1.0264344962579778e-10, -2.885392385877168e-10, -3.569680040208564e-10 ], [ -2.885390553197802e-10, 3.5696811904744446e-10, -1.018957745203393 ], [ -3.569680956548247e-10, -1.018957745203393, -2.8853904933625086e-10 ] ], [ [ -2.8853907045106305e-10, 3.5696818728879303e-10, -1.018957745203393 ], [ 3.569680040208564e-10, -1.0264342851098561e-10, 2.885391592104996e-10 ], [ -1.018957745203393, 2.885390769939044e-10, 3.5696811904744446e-10 ] ], [ [ -3.5696803686826154e-10, -1.0189577452033936, -2.885390553197802e-10 ], [ -1.018957745203393, 2.8853904933625076e-10, 3.5696808339807366e-10 ], [ -2.8853896368581195e-10, 3.5696798234673214e-10, 1.0264347074060999e-10 ] ] ] } },{ "nsites": 4, "MP_id": "mp-1228888", "formula": "AlGaP2", "crystal_system": "tetragonal", "point_group": "-42m", "space_group": "P-4m2", "space_group_number": 115, "input_params": { "structure": "# generated using pymatgen\ndata_AlGaP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83439117\n_cell_length_b 3.83439117\n_cell_length_c 5.42264800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlGaP2\n_chemical_formula_sum 'Al1 Ga1 P2'\n_cell_volume 79.72678408\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.50000000 0.50000000 0.50000000 1\n Ga Ga1 1 0.00000000 0.00000000 0.00000000 1\n P P2 1 0.00000000 0.50000000 0.25000000 1\n P P3 1 0.50000000 0.00000000 0.75000000 1\n", "ecut": 40, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 10, 10, 7 ], "pseudopotential_md5": [ "78862c5e78a128cf554d81281cb3e435", "e392652e1bbb8ec72d6cb1a4f1fca02a", "8f0c7b8a958a80a8fb54c5edbccaafb8" ] }, "dte_output": { "eps_inf": [ [ 9.442779190907041, 0, 0 ], [ 0, 9.442779190907041, 0 ], [ 0, 0, 9.523886131092327 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 34.035961500172554 ], [ 0, 34.035961500172554, 0 ] ], [ [ 0, 0, 34.035961500172554 ], [ 0, 0, 0 ], [ 34.035961500172554, 0, 0 ] ], [ [ 0, 34.035961500172554, 0 ], [ 34.035961500172554, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 4, "MP_id": "mp-1215430", "formula": "Zn2SeS", "crystal_system": "tetragonal", "point_group": "-42m", "space_group": "P-4m2", "space_group_number": 115, "input_params": { "structure": "# generated using pymatgen\ndata_Zn2SeS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07288415\n_cell_length_b 4.07288415\n_cell_length_c 5.75992800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn2SeS\n_chemical_formula_sum 'Zn2 Se1 S1'\n_cell_volume 95.54790486\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.50000000 0.00000000 0.75000000 1\n Zn Zn1 1 0.00000000 0.50000000 0.25000000 1\n Se Se2 1 0.00000000 0.00000000 0.50000000 1\n S S3 1 0.50000000 0.50000000 0.00000000 1\n", "ecut": 43, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 10, 10, 7 ], "pseudopotential_md5": [ "b7208972faba33e3ca323724c93f623b", "fa0729850e676065240795e36d739da6", "d04d977d2ded0820968bcc89f46eb36a" ] }, "dte_output": { "eps_inf": [ [ 7.241295217520533, 0, 0 ], [ 0, 7.241295217520533, 0 ], [ 0, 0, 7.2814476706548925 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 48.16824323902848 ], [ 0, 48.16824323902848, 0 ] ], [ [ 0, 0, 48.16824323902848 ], [ 0, 0, 0 ], [ 48.16824323902848, 0, 0 ] ], [ [ 0, 48.16824323902848, 0 ], [ 48.16824323902848, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 4, "MP_id": "mp-1017534", "formula": "ZnCdSe2", "crystal_system": "tetragonal", "point_group": "-42m", "space_group": "P-4m2", "space_group_number": 115, "input_params": { "structure": "# generated using pymatgen\ndata_ZnCdSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27000000\n_cell_length_b 4.27000000\n_cell_length_c 6.09000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnCdSe2\n_chemical_formula_sum 'Zn1 Cd1 Se2'\n_cell_volume 111.03836100\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.50000000 0.50000000 0.50000000 1\n Cd Cd1 1 0.00000000 0.00000000 0.00000000 1\n Se Se2 1 0.00000000 0.50000000 0.75000000 1\n Se Se3 1 0.50000000 0.00000000 0.25000000 1\n", "ecut": 51, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 10, 10, 7 ], "pseudopotential_md5": [ "b7208972faba33e3ca323724c93f623b", "63f721ceaa49246271c7eb307fabe70e", "fa0729850e676065240795e36d739da6" ] }, "dte_output": { "eps_inf": [ [ 8.493166718803154, 0, 0 ], [ 0, 8.493166718803154, 0 ], [ 0, 0, 8.827106921667852 ] ], "dte": [ [ [ 0, 0, 2.1316282072803006e-14 ], [ 0, 0, -102.26912544559549 ], [ 2.1316282072803006e-14, -102.26912544559552, 0 ] ], [ [ 0, 0, -102.26912544559549 ], [ 0, 0, -2.1316282072803006e-14 ], [ -102.26912544559552, -2.1316282072803006e-14, 0 ] ], [ [ 2.1316282072803006e-14, -102.26912544559552, 0 ], [ -102.26912544559552, -2.1316282072803006e-14, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 4, "MP_id": "mp-1018100", "formula": "AlSb", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_AlSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31200020\n_cell_length_b 4.31200020\n_cell_length_c 7.03800000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlSb\n_chemical_formula_sum 'Al2 Sb2'\n_cell_volume 113.32805587\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.66666667 0.33333333 0.50000000 1\n Al Al1 1 0.33333333 0.66666667 0.00000000 1\n Sb Sb2 1 0.66666667 0.33333333 0.87510000 1\n Sb Sb3 1 0.33333333 0.66666667 0.37510000 1\n", "ecut": 42, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 11, 11, 7 ], "pseudopotential_md5": [ "78862c5e78a128cf554d81281cb3e435", "f8f61f2b53a4efa1d1e5aa3360537152" ] }, "dte_output": { "eps_inf": [ [ 11.435265507408777, 7.393419378400797e-11, -2.4291312861994845e-28 ], [ 7.393504015520502e-11, 11.435265507449323, -8.414757611900979e-29 ], [ -4.372436315130454e-28, 2.5244272835702945e-28, 11.65244732392582 ] ], "dte": [ [ [ 0, 0, -27.209545275214925 ], [ 0, 0, -9.278518994760145e-11 ], [ -27.209545275214925, -9.27933636539542e-11, 0 ] ], [ [ 0, 0, -9.279245545382352e-11 ], [ 0, 0, -27.209545275205198 ], [ -9.279065263144211e-11, -27.209545275205198, 0 ] ], [ [ -27.209545275214925, -9.279446705292131e-11, 0 ], [ -9.278741397824916e-11, -27.209545275205183, 0 ], [ 0, 0, 97.70376075831297 ] ] ] } },{ "nsites": 4, "MP_id": "mp-6980", "formula": "ScCuS2", "crystal_system": "trigonal", "point_group": "3m", "space_group": "P3m1", "space_group_number": 156, "input_params": { "structure": "# generated using pymatgen\ndata_ScCuS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73330000\n_cell_length_b 3.73330000\n_cell_length_c 6.09800000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScCuS2\n_chemical_formula_sum 'Sc1 Cu1 S2'\n_cell_volume 73.60440941\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.00000000 0.00000000 0.00000000 1\n Cu Cu1 1 0.33333333 0.66666667 0.41260000 1\n S S2 1 0.66666667 0.33333333 0.25420000 1\n S S3 1 0.33333333 0.66666667 0.77600000 1\n", "ecut": 42, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 11, 11, 7 ], "pseudopotential_md5": [ "9c47eb5faa5d309169e03345c127c607", "b0d81a5826bd6cd72c8cc71f12f95127", "d04d977d2ded0820968bcc89f46eb36a" ] }, "dte_output": { "eps_inf": [ [ 10.892692309416509, -8.095937734524941e-11, 0 ], [ -8.095910507575753e-11, 10.892692309349037, 0 ], [ -7.182519847656445e-27, 0, 11.426513790151434 ] ], "dte": [ [ [ -3.4285884615307566e-8, 3.750944684775387, 20.242597226428696 ], [ 3.750944684775387, -1.1367235248991533e-8, 1.391123059536592e-10 ], [ 20.242597226428696, 1.391123059536592e-10, -8.075938440634105e-20 ] ], [ [ 3.7509446847753876, -1.136723525415205e-8, 1.391126066933813e-10 ], [ -1.1367235507241206e-8, -3.750944658427409, 20.24259722664256 ], [ 1.3911581515999428e-10, 20.24259722664256, 9.868416715840131e-9 ] ], [ [ 20.242597226428696, 1.3911253109328797e-10, -8.075986138057581e-20 ], [ 1.3911581515999428e-10, 20.24259722664256, 9.86841671584013e-9 ], [ -8.076015735907694e-20, 9.868416715840131e-9, -151.70714809577447 ] ] ] } },{ "nsites": 4, "MP_id": "mp-569346", "formula": "CuI", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_CuI\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.30999979\n_cell_length_b 4.30999979\n_cell_length_c 7.09000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuI\n_chemical_formula_sum 'Cu2 I2'\n_cell_volume 114.05947399\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.33333333 0.66666667 0.37500000 1\n Cu Cu1 1 0.66666667 0.33333333 0.87500000 1\n I I2 1 0.33333333 0.66666667 0.00000000 1\n I I3 1 0.66666667 0.33333333 0.50000000 1\n", "ecut": 42, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 11, 11, 7 ], "pseudopotential_md5": [ "b0d81a5826bd6cd72c8cc71f12f95127", "5ef4a49740ca641f136ea9d6dc184ba3" ] }, "dte_output": { "eps_inf": [ [ 6.561757670111258, -3.9426897215702737e-11, 0 ], [ -3.94268190935024e-11, 6.561757670205616, 0 ], [ 0, 0, 6.543841661856027 ] ], "dte": [ [ [ 0, 0, -4.074612178829318 ], [ 0, 0, 1.1372728548505543e-9 ], [ -4.074612178829319, 1.137273193237705e-9, 0 ] ], [ [ 0, 0, 1.137272891973371e-9 ], [ 0, 0, -4.074612177618588 ], [ 1.1372726053050564e-9, -4.074612177618588, 0 ] ], [ [ -4.074612178829319, 1.1372728140923913e-9, 0 ], [ 1.1372726053050564e-9, -4.074612177618588, 0 ], [ 0, 0, 10.551280845525215 ] ] ] } },{ "nsites": 4, "MP_id": "mp-7140", "formula": "SiC", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_SiC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.07630000\n_cell_length_b 3.07630000\n_cell_length_c 5.04800000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiC\n_chemical_formula_sum 'Si2 C2'\n_cell_volume 41.37207935\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.33333333 0.66666667 0.50000000 1\n Si Si1 1 0.66666667 0.33333333 0.00000000 1\n C C2 1 0.33333333 0.66666667 0.87500000 1\n C C3 1 0.66666667 0.33333333 0.37500000 1\n", "ecut": 41, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 11, 11, 7 ], "pseudopotential_md5": [ "c43b6e679740ef26375b1564b7e28ec5", "a4a92a0bb4cfffbb3bfd05b847481190" ] }, "dte_output": { "eps_inf": [ [ 6.911256226007736, 5.870743338681722e-11, 1.0214622684699888e-28 ], [ 5.870676489727089e-11, 6.911256225836197, -5.897415156630184e-29 ], [ -3.064386805409967e-28, 1.7692245469890552e-28, 7.236485783753201 ] ], "dte": [ [ [ 0, 0, -6.174814037621787 ], [ 0, 0, 6.445820611567804e-11 ], [ -6.17481403762179, 6.445960547465529e-11, 0 ] ], [ [ 0, 0, 6.445916182348312e-11 ], [ 0, 0, -6.174814037297357 ], [ 6.445902916595973e-11, -6.174814037297357, 0 ] ], [ [ -6.174814037621787, 6.445892518317773e-11, 0 ], [ 6.445902916595973e-11, -6.174814037297357, 0 ], [ 0, 0, 4.437211948244422 ] ] ] } },{ "nsites": 4, "MP_id": "mp-1178514", "formula": "BaO", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Cmc2_1", "space_group_number": 36, "input_params": { "structure": "# generated using pymatgen\ndata_BaO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14868636\n_cell_length_b 4.14868636\n_cell_length_c 6.31865600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.94881471\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaO\n_chemical_formula_sum 'Ba2 O2'\n_cell_volume 94.23241463\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.16691600 0.83308400 0.99092400 1\n Ba Ba1 1 0.83308400 0.16691600 0.49092400 1\n O O2 1 0.16669150 0.83330850 0.38407600 1\n O O3 1 0.83330850 0.16669150 0.88407600 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 10, 10, 7 ], "pseudopotential_md5": [ "a2f3b9aee48643a5d01b61fb839f4a0c", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.886551857488221, 0, 0 ], [ 0, 3.884367321451564, 0 ], [ 0, 0, 3.917560835507585 ] ], "dte": [ [ [ 0, 0, 11.770405963459332 ], [ 0, 0, 0 ], [ 11.770405963459332, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 11.753155512651729 ], [ 0, 11.753155512651722, 0 ] ], [ [ 11.77040596345933, 0, 0 ], [ 0, 11.753155512651722, 0 ], [ 0, 0, -24.847233597539425 ] ] ] } },{ "nsites": 4, "MP_id": "mp-1215446", "formula": "Zn2SeS", "crystal_system": "trigonal", "point_group": "3m", "space_group": "R3m", "space_group_number": 160, "input_params": { "structure": "# generated using pymatgen\ndata_Zn2SeS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07288415\n_cell_length_b 4.07288415\n_cell_length_c 7.05444228\n_cell_angle_alpha 73.22134512\n_cell_angle_beta 73.22134512\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn2SeS\n_chemical_formula_sum 'Zn2 Se1 S1'\n_cell_volume 95.54790486\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n S S0 1 0.12500000 0.12500000 0.62500000 1\n Se Se1 1 0.62500000 0.62500000 0.12500000 1\n Zn Zn2 1 1.00000000 0.00000000 0.00000000 1\n Zn Zn3 1 0.50000000 0.50000000 0.50000000 1\n", "ecut": 43, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 11, 11, 6 ], "pseudopotential_md5": [ "d04d977d2ded0820968bcc89f46eb36a", "fa0729850e676065240795e36d739da6", "b7208972faba33e3ca323724c93f623b" ] }, "dte_output": { "eps_inf": [ [ 7.308858111528341, 4.73236792907541e-11, 1.6575597494129057e-11 ], [ 4.732362080262916e-11, 7.308858111591759, 0 ], [ 1.657626046793879e-11, 1.3850253561887991e-16, 7.250101474942848 ] ], "dte": [ [ [ -0.35967086247461627, 39.5448584447853, -27.43335034635207 ], [ 39.544858444785284, -0.11989028808873192, 0.20814543300512395 ], [ -27.43335034635207, 0.20814543300512137, 0.20286671700500092 ] ], [ [ 39.5448584447853, -0.11989028808873048, 0.2081454330051253 ], [ -0.1198902880887338, -39.821733204730556, -27.673695990424797 ], [ 0.20814543300512647, -27.673695990424797, 0.11712515358387363 ] ], [ [ -27.43335034635207, 0.20814543300512614, 0.20286671700500217 ], [ 0.20814543300512647, -27.673695990424797, 0.11712515358387332 ], [ 0.20286671700500242, 0.11712515358387549, 57.90264918353495 ] ] ] } },{ "nsites": 4, "MP_id": "mp-1228894", "formula": "AlGaN2", "crystal_system": "trigonal", "point_group": "3m", "space_group": "P3m1", "space_group_number": 156, "input_params": { "structure": "# generated using pymatgen\ndata_AlGaN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.07570641\n_cell_length_b 3.07570641\n_cell_length_c 4.97661200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlGaN2\n_chemical_formula_sum 'Al1 Ga1 N2'\n_cell_volume 40.77126333\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.00000000 0.00000000 0.99720000 1\n Ga Ga1 1 0.66666667 0.33333333 0.49720000 1\n N N2 1 0.66666667 0.33333333 0.12100000 1\n N N3 1 0.00000000 0.00000000 0.62100000 1\n", "ecut": 42, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 11, 11, 7 ], "pseudopotential_md5": [ "78862c5e78a128cf554d81281cb3e435", "e392652e1bbb8ec72d6cb1a4f1fca02a", "e138216fe41ba3e27e637b05d9f4fd1d" ] }, "dte_output": { "eps_inf": [ [ 4.85388122772693, -3.828236754201939e-11, 6.811062698807214e-29 ], [ -3.8282395804513985e-11, 4.853881227701697, -1.1797106647629703e-28 ], [ 2.0433188096187272e-28, -1.1797106647629703e-28, 4.971111871714193 ] ], "dte": [ [ [ 4.929377587755312e-10, -1.3615101501860618, 0.2690556385163906 ], [ -1.3615101501860618, 1.372640521150232e-10, -4.407334847814134e-11 ], [ 0.2690556385163907, -4.407334847814134e-11, 8.894023674332756e-22 ] ], [ [ -1.3615101501860618, 1.3726390307575166e-10, -4.407331094742352e-11 ], [ 1.3726391447604122e-10, 1.3615101498289166, 0.26905563846682357 ], [ -4.407336434433398e-11, 0.2690556384668236, -8.944482127915857e-11 ] ], [ [ 0.2690556385163906, -4.4073278241653605e-11, 8.894034979807972e-22 ], [ -4.407331113600389e-11, 0.26905563846682357, -8.944482127915857e-11 ], [ 8.894047657760797e-22, -8.944482127915856e-11, 1.5543766819245273 ] ] ] } },{ "nsites": 4, "MP_id": "mp-8880", "formula": "AlP", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_AlP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82600000\n_cell_length_b 3.82600000\n_cell_length_c 6.28600000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlP\n_chemical_formula_sum 'Al2 P2'\n_cell_volume 79.68836921\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.33333333 0.66666667 0.00000000 1\n Al Al1 1 0.66666667 0.33333333 0.50000000 1\n P P2 1 0.33333333 0.66666667 0.37500000 1\n P P3 1 0.66666667 0.33333333 0.87500000 1\n", "ecut": 24, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 11, 11, 7 ], "pseudopotential_md5": [ "78862c5e78a128cf554d81281cb3e435", "8f0c7b8a958a80a8fb54c5edbccaafb8" ] }, "dte_output": { "eps_inf": [ [ 8.300052718206688, -1.3283071623561629e-15, 6.844233268784104e-30 ], [ 0, 8.30005271829245, 5.927279880228466e-29 ], [ -4.7909632881488785e-29, 5.927279880228466e-29, 8.661530343209456 ] ], "dte": [ [ [ 0, 0, -8.355182246272845 ], [ 0, 0, -6.534327076978337e-11 ], [ -8.355182246272848, -6.5344239449675e-11, 0 ] ], [ [ 0, 0, -6.534401418194774e-11 ], [ 0, 0, -8.355182246446455 ], [ -6.534128547735788e-11, -8.355182246446455, 0 ] ], [ [ -8.355182246272847, -6.534291511812422e-11, 0 ], [ -6.534311049999501e-11, -8.355182246446455, 0 ], [ 0, 0, 18.984634926104555 ] ] ] } },{ "nsites": 4, "MP_id": "mp-8883", "formula": "GaAs", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_GaAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91200000\n_cell_length_b 3.91200000\n_cell_length_c 6.44100000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaAs\n_chemical_formula_sum 'Ga2 As2'\n_cell_volume 85.36534957\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.33333333 0.66666667 0.00000000 1\n Ga Ga1 1 0.66666667 0.33333333 0.50000000 1\n As As2 1 0.33333333 0.66666667 0.37400000 1\n As As3 1 0.66666667 0.33333333 0.87400000 1\n", "ecut": 40, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 11, 11, 7 ], "pseudopotential_md5": [ "e392652e1bbb8ec72d6cb1a4f1fca02a", "b7c975bd6799af77a50e149053ff0ea6" ] }, "dte_output": { "eps_inf": [ [ 12.985741753796427, 9.361043585716773e-11, -4.284014146507054e-28 ], [ 9.360949489683203e-11, 12.985741753614036, 7.420130162137955e-28 ], [ 4.284014146622955e-28, 7.4201301621379535e-28, 12.436387331333737 ] ], "dte": [ [ [ 0, 0, -26.72393248793996 ], [ 0, 0, -1.4751275246655747e-9 ], [ -26.72393248793995, -1.4751257161444065e-9, 0 ] ], [ [ 0, 0, -1.4751276765658359e-9 ], [ 0, 0, -26.723932488995636 ], [ -1.4751233294723164e-9, -26.723932488995636, 0 ] ], [ [ -26.723932487939944, -1.475125770228964e-9, 0 ], [ -1.4751268992763066e-9, -26.723932488995636, 0 ], [ 0, 0, 112.93262693165916 ] ] ] } },{ "nsites": 4, "MP_id": "mp-1018093", "formula": "CaGaGeH", "crystal_system": "trigonal", "point_group": "3m", "space_group": "P3m1", "space_group_number": 156, "input_params": { "structure": "# generated using pymatgen\ndata_CaGaGeH\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15090007\n_cell_length_b 4.15090007\n_cell_length_c 4.79950000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaGaGeH\n_chemical_formula_sum 'Ca1 Ga1 Ge1 H1'\n_cell_volume 71.61618512\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.00000000 0.00000000 0.00000000 1\n Ga Ga1 1 0.66666667 0.33333333 0.56520000 1\n Ge Ge2 1 0.33333333 0.66666667 0.42430000 1\n H H3 1 0.66666667 0.33333333 0.92930000 1\n", "ecut": 41, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 10, 10, 8 ], "pseudopotential_md5": [ "50b0346df8142885c905516f5c91f0f7", "e392652e1bbb8ec72d6cb1a4f1fca02a", "c6b0962d933b720a5ffb128db228a418", "0fc3e6344aabf33cd3c7209e54d0eebd" ] }, "dte_output": { "eps_inf": [ [ 21.800330879231065, 0, 0 ], [ 0, 21.80033087958587, 0 ], [ 3.2299622881246286e-27, 0, 13.99863166831345 ] ], "dte": [ [ [ 2.779747918048587e-8, 135.34716776387228, -9.787165400380719 ], [ 135.34716776387228, 9.265820644886315e-9, 1.7615210981303893e-9 ], [ -9.78716540038072, 1.761523253858755e-9, -2.5899052543482536e-22 ] ], [ [ 135.34716776387228, 9.265819157852794e-9, 1.7615226632329858e-9 ], [ 9.265838164514367e-9, -135.34716778757948, -9.787165398513634 ], [ 1.7615222583076136e-9, -9.787165398513636, 2.1736582438284308e-8 ] ], [ [ -9.787165400380719, 1.7615209036995415e-9, -2.6082647410512143e-22 ], [ 1.761521417220561e-9, -9.787165398513636, 2.1736582438284308e-8 ], [ -2.6355102235815224e-22, 2.1736582438284308e-8, -67.75632760721511 ] ] ] } },{ "nsites": 4, "MP_id": "mp-971712", "formula": "ZnCdS2", "crystal_system": "tetragonal", "point_group": "-42m", "space_group": "P-4m2", "space_group_number": 115, "input_params": { "structure": "# generated using pymatgen\ndata_ZnCdS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92396900\n_cell_length_b 3.92396900\n_cell_length_c 5.61983500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnCdS2\n_chemical_formula_sum 'Zn1 Cd1 S2'\n_cell_volume 86.53159325\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.00000000 0.00000000 0.50000000 1\n Cd Cd1 1 0.50000000 0.50000000 0.00000000 1\n S S2 1 0.50000000 0.00000000 0.27667500 1\n S S3 1 0.00000000 0.50000000 0.72332500 1\n", "ecut": 51, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 10, 10, 7 ], "pseudopotential_md5": [ "b7208972faba33e3ca323724c93f623b", "63f721ceaa49246271c7eb307fabe70e", "d04d977d2ded0820968bcc89f46eb36a" ] }, "dte_output": { "eps_inf": [ [ 6.402044953842817, 0, 0 ], [ 0, 6.402044953842817, 0 ], [ 0, 0, 6.495320284678903 ] ], "dte": [ [ [ 0, 0, -2.6645352591003757e-15 ], [ 0, 0, 15.39768422913371 ], [ -1.7763568394002505e-15, 15.397684229133707, 0 ] ], [ [ 0, 0, 15.39768422913371 ], [ 0, 0, 2.6645352591003757e-15 ], [ 15.397684229133707, 1.7763568394002505e-15, 0 ] ], [ [ -2.6645352591003757e-15, 15.39768422913371, 0 ], [ 15.39768422913371, 2.6645352591003757e-15, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 4, "MP_id": "mp-1014251", "formula": "HfZnN2", "crystal_system": "trigonal", "point_group": "3m", "space_group": "P3m1", "space_group_number": 156, "input_params": { "structure": "# generated using pymatgen\ndata_HfZnN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.26154190\n_cell_length_b 3.26154190\n_cell_length_c 5.31649700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfZnN2\n_chemical_formula_sum 'Hf1 Zn1 N2'\n_cell_volume 48.97812210\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.00000000 0.00000000 0.79241400 1\n Zn Zn1 1 0.33333333 0.66666667 0.34336700 1\n N N2 1 0.33333333 0.66666667 0.97641600 1\n N N3 1 0.66666667 0.33333333 0.54050300 1\n", "ecut": 42, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 11, 11, 7 ], "pseudopotential_md5": [ "265c8be12185883798f1f720570796cc", "b7208972faba33e3ca323724c93f623b", "e138216fe41ba3e27e637b05d9f4fd1d" ] }, "dte_output": { "eps_inf": [ [ 8.758977989460558, 0, 0 ], [ 0, 8.758977989600954, 0 ], [ 0, 0, 7.31254637499511 ] ], "dte": [ [ [ -4.583182993848489e-9, -16.542432468072374, 7.148819701311532 ], [ -16.542432468072374, -1.5277266139086563e-9, -1.3415748662907302e-10 ], [ 7.148819701311538, -1.3415827465970332e-10, 4.770419650816736e-24 ] ], [ [ -16.542432468072374, -1.5277271436857703e-9, -1.3415769120825608e-10 ], [ -1.527727968779447e-9, 16.54243247189984, 7.148819701285978 ], [ -1.3415867736402144e-10, 7.148819701285978, -1.4474755926248532e-9 ] ], [ [ 7.1488197013115355, -1.3415749006266146e-10, 4.547361780926973e-24 ], [ -1.3415867736402142e-10, 7.148819701285978, -1.4474755926248532e-9 ], [ 4.573798173495148e-24, -1.4474755926248534e-9, 6.782248962318692 ] ] ] } },{ "nsites": 4, "MP_id": "mp-11342", "formula": "GaSe", "crystal_system": "trigonal", "point_group": "3m", "space_group": "R3m", "space_group_number": 160, "input_params": { "structure": "# generated using pymatgen\ndata_GaSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74700000\n_cell_length_b 3.74700000\n_cell_length_c 8.25838380\n_cell_angle_alpha 76.88770126\n_cell_angle_beta 76.88770126\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaSe\n_chemical_formula_sum 'Ga2 Se2'\n_cell_volume 96.90726581\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.05000000 0.05000000 0.85000000 1\n Ga Ga1 1 0.95000000 0.95000000 0.15000000 1\n Se Se2 1 0.76700000 0.76700000 0.69900000 1\n Se Se3 1 0.56700000 0.56700000 0.29900000 1\n", "ecut": 43, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 12, 12, 5 ], "pseudopotential_md5": [ "e392652e1bbb8ec72d6cb1a4f1fca02a", "fa0729850e676065240795e36d739da6" ] }, "dte_output": { "eps_inf": [ [ 8.682860169720053, 6.6319095707408745e-16, 0 ], [ 7.440018354482735e-16, 8.682860169730837, 1.4044910587774201e-11 ], [ 3.272837529695538e-16, 1.4045054974935433e-11, 7.3459640637069255 ] ], "dte": [ [ [ -0.178675117582238, 43.9527557471098, 1.744361262704327 ], [ 43.9527557471098, -0.059558372527949516, -0.10171549926278746 ], [ 1.7443612627043277, -0.10171549926278704, 0.03427429044847452 ] ], [ [ 43.9527557471098, -0.059558372527946504, -0.10171549926278717 ], [ -0.05955837252794578, -44.09029991680035, 1.8618122044672876 ], [ -0.10171549926278685, 1.8618122044672885, 0.019788270807113782 ] ], [ [ 1.744361262704327, -0.10171549926278704, 0.03427429044847434 ], [ -0.10171549926278717, 1.8618122044672876, 0.019788270807113744 ], [ 0.03427429044847453, 0.019788270807113775, -4.34224332048432 ] ] ] } },{ "nsites": 4, "MP_id": "mp-560588", "formula": "ZnS", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_ZnS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.40113053\n_cell_length_b 4.40113053\n_cell_length_c 6.06335600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnS\n_chemical_formula_sum 'Zn2 S2'\n_cell_volume 101.71200101\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.33333333 0.66666667 0.50000000 1\n Zn Zn1 1 0.66666667 0.33333333 0.00000000 1\n S S2 1 0.33333333 0.66666667 0.12600000 1\n S S3 1 0.66666667 0.33333333 0.62600000 1\n", "ecut": 37, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 10, 10, 7 ], "pseudopotential_md5": [ "b7208972faba33e3ca323724c93f623b", "d04d977d2ded0820968bcc89f46eb36a" ] }, "dte_output": { "eps_inf": [ [ 7.099242578432032, 1.0406896977185516e-15, -7.61579926752008e-28 ], [ 5.964927087447341e-16, 7.099242578384823, 1.3190951271539572e-27 ], [ 7.615799267520079e-28, 1.3190951271539566e-27, 6.4048826360291775 ] ], "dte": [ [ [ 0, 0, 30.594253227956077 ], [ 0, 0, -2.9794618817627823e-9 ], [ 30.594253227956074, -2.9794618817627823e-9, 0 ] ], [ [ 0, 0, -2.9794659354999906e-9 ], [ 0, 0, 30.594253224278877 ], [ -2.9794667764257133e-9, 30.594253224278877, 0 ] ], [ [ 30.594253227956074, -2.9794655841110037e-9, 0 ], [ -2.9794667764257133e-9, 30.594253224278877, 0 ], [ 0, 0, -23.106101576907687 ] ] ] } },{ "nsites": 4, "MP_id": "mp-12779", "formula": "CdTe", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_CdTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57000000\n_cell_length_b 4.57000000\n_cell_length_c 7.48000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdTe\n_chemical_formula_sum 'Cd2 Te2'\n_cell_volume 135.28966771\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.33333333 0.66666667 0.00000000 1\n Cd Cd1 1 0.66666667 0.33333333 0.50000000 1\n Te Te2 1 0.33333333 0.66666667 0.37500000 1\n Te Te3 1 0.66666667 0.33333333 0.87500000 1\n", "ecut": 51, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 11, 11, 7 ], "pseudopotential_md5": [ "63f721ceaa49246271c7eb307fabe70e", "9bb5366eae1a3c4e0525d0dc9941a6c5" ] }, "dte_output": { "eps_inf": [ [ 9.284204694782888, 7.823999672477215e-16, -9.167977754135813e-29 ], [ 9.313108320282803e-16, 9.284204694791335, 1.5879403272832534e-28 ], [ 9.167977754135815e-29, 1.5879403272832534e-28, 8.663069181781673 ] ], "dte": [ [ [ 0, 0, -38.72027912787674 ], [ 0, 0, -2.5575783926602434e-10 ], [ -38.72027912787674, -2.557532746885714e-10, 0 ] ], [ [ 0, 0, -2.557606196433449e-10 ], [ 0, 0, -38.720279128211544 ], [ -2.5575641179919154e-10, -38.720279128211544, 0 ] ], [ [ -38.72027912787674, -2.5575817265525847e-10, 0 ], [ -2.5575641179919154e-10, -38.720279128211544, 0 ], [ 0, 0, 111.96319273888878 ] ] ] } },{ "nsites": 4, "MP_id": "mp-1066781", "formula": "BrCl", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Cmc2_1", "space_group_number": 36, "input_params": { "structure": "# generated using pymatgen\ndata_BrCl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86713962\n_cell_length_b 3.86713962\n_cell_length_c 8.18357700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 109.63648545\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BrCl\n_chemical_formula_sum 'Br2 Cl2'\n_cell_volume 115.26612435\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Br Br0 1 0.90794000 0.90794000 0.39213000 1\n Br Br1 1 0.09206000 0.09206000 0.89213000 1\n Cl Cl2 1 0.63840000 0.63840000 0.60787000 1\n Cl Cl3 1 0.36160000 0.36160000 0.10787000 1\n", "ecut": 28, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 12, 12, 6 ], "pseudopotential_md5": [ "c1306e023d87d9d7963c7c888fe85e5e", "4639aca3c71f2d7b4f16ff36478bfd25" ] }, "dte_output": { "eps_inf": [ [ 2.790458776011024, 0, 0 ], [ 0, 4.3766868903243425, 0 ], [ 0, 0, 6.7429982392349475 ] ], "dte": [ [ [ 0, 0, 4.114805182707602 ], [ 0, 0, 0 ], [ 4.1148051827076, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 21.671840193855648 ], [ 0, 21.671840193855655, 0 ] ], [ [ 4.1148051827076015, 0, 0 ], [ 0, 21.671840193855648, 0 ], [ 0, 0, -19.982924341923407 ] ] ] } },{ "nsites": 4, "MP_id": "mp-1070", "formula": "CdSe", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_CdSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29820000\n_cell_length_b 4.29820000\n_cell_length_c 7.00840000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdSe\n_chemical_formula_sum 'Cd2 Se2'\n_cell_volume 112.13024014\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.66666667 0.33333333 0.50000000 1\n Cd Cd1 1 0.33333333 0.66666667 0.00000000 1\n Se Se2 1 0.66666667 0.33333333 0.87586000 1\n Se Se3 1 0.33333333 0.66666667 0.37586000 1\n", "ecut": 51, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 11, 11, 7 ], "pseudopotential_md5": [ "63f721ceaa49246271c7eb307fabe70e", "fa0729850e676065240795e36d739da6" ] }, "dte_output": { "eps_inf": [ [ 9.008557327217623, 0, -3.1192710144852175e-27 ], [ 0, 9.00855732716697, 5.4027358796482284e-27 ], [ 3.1192710144852175e-27, 5.4027358796482284e-27, 7.75195789157534 ] ], "dte": [ [ [ 0, 0, 17.34485132094072 ], [ 0, 0, -1.545470125967075e-8 ], [ 17.344851320940727, -1.545470539018116e-8, 0 ] ], [ [ 0, 0, -1.545470318576233e-8 ], [ 0, 0, 17.34485130298546 ], [ -1.5454704848101215e-8, 17.344851302985475, 0 ] ], [ [ 17.34485132094072, -1.5454704830176135e-8, 0 ], [ -1.5454704848101215e-8, 17.344851302985468, 0 ], [ 0, 0, 40.46935124467371 ] ] ] } },{ "nsites": 4, "MP_id": "mp-1008559", "formula": "BP", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_BP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56199979\n_cell_length_b 3.56199979\n_cell_length_c 5.90000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BP\n_chemical_formula_sum 'B2 P2'\n_cell_volume 64.82916412\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.66666667 0.33333333 0.50000000 1\n B B1 1 0.33333333 0.66666667 -0.00000000 1\n P P2 1 0.66666667 0.33333333 0.87500000 1\n P P3 1 0.33333333 0.66666667 0.37500000 1\n", "ecut": 38, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 11, 11, 6 ], "pseudopotential_md5": [ "a56ac0da7a5d90a8a4b533ffd7c59980", "8f0c7b8a958a80a8fb54c5edbccaafb8" ] }, "dte_output": { "eps_inf": [ [ 4.851329400079198, -8.163812769911611e-16, 0 ], [ -3.7870981429998774e-16, 4.851329400080172, 0 ], [ 1.4702997207290594e-29, -2.5466338186573846e-29, 4.950799223934375 ] ], "dte": [ [ [ 0, 0, 3.5049429271320296 ], [ 0, 0, -9.999554967589199e-12 ], [ 3.5049429271320296, -9.999852644267205e-12, 0 ] ], [ [ 0, 0, -9.999835752582013e-12 ], [ 0, 0, 3.504942927121372 ], [ -9.9994164346468e-12, 3.504942927121372, 0 ] ], [ [ 3.5049429271320296, -1.0000019492423458e-11, 0 ], [ -9.9994164346468e-12, 3.5049429271213706, 0 ], [ 0, 0, -4.239127592513822 ] ] ] } },{ "nsites": 4, "MP_id": "mp-604884", "formula": "BN", "crystal_system": "hexagonal", "point_group": "-6m2", "space_group": "P-6m2", "space_group_number": 187, "input_params": { "structure": "# generated using pymatgen\ndata_BN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.50000021\n_cell_length_b 2.50000021\n_cell_length_c 5.83000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BN\n_chemical_formula_sum 'B2 N2'\n_cell_volume 31.55580601\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.00000000 0.00000000 0.00000000 1\n B B1 1 0.33333333 0.66666667 0.50000000 1\n N N2 1 0.33333333 0.66666667 0.00000000 1\n N N3 1 0.66666667 0.33333333 0.50000000 1\n", "ecut": 42, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 12, 12, 5 ], "pseudopotential_md5": [ "a56ac0da7a5d90a8a4b533ffd7c59980", "e138216fe41ba3e27e637b05d9f4fd1d" ] }, "dte_output": { "eps_inf": [ [ 5.317014534208658, 0, 6.546508561810375e-30 ], [ 0, 5.317014534090497, -1.1338885441085049e-29 ], [ 5.237206849448299e-30, -9.071108352868038e-30, 3.372332492629878 ] ], "dte": [ [ [ 1.6335066216546655e-9, -21.089185724594717, 0 ], [ -21.08918572459471, 5.44504653440664e-10, 0 ], [ 0, 0, 3.39666076389599e-11 ] ], [ [ -21.089185724594717, 5.445037550476793e-10, 0 ], [ 5.445003985236969e-10, 21.089185722760003, 0 ], [ 0, 0, -1.961063006354351e-11 ] ], [ [ 0, 0, 3.3966607638959896e-11 ], [ 0, 0, -1.961063006354351e-11 ], [ 3.39666076389599e-11, -1.961063006354351e-11, 0 ] ] ] } },{ "nsites": 4, "MP_id": "mp-1008556", "formula": "AlGaN2", "crystal_system": "tetragonal", "point_group": "-42m", "space_group": "P-4m2", "space_group_number": 115, "input_params": { "structure": "# generated using pymatgen\ndata_AlGaN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.13955411\n_cell_length_b 3.13955411\n_cell_length_c 4.44000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlGaN2\n_chemical_formula_sum 'Al1 Ga1 N2'\n_cell_volume 43.76419200\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.50000000 0.50000000 0.50000000 1\n Ga Ga1 1 0.00000000 0.00000000 0.00000000 1\n N N2 1 0.50000000 0.00000000 0.75000000 1\n N N3 1 0.00000000 0.50000000 0.25000000 1\n", "ecut": 42, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 10, 10, 7 ], "pseudopotential_md5": [ "78862c5e78a128cf554d81281cb3e435", "e392652e1bbb8ec72d6cb1a4f1fca02a", "e138216fe41ba3e27e637b05d9f4fd1d" ] }, "dte_output": { "eps_inf": [ [ 5.121840675901187, 0, 0 ], [ 0, 5.121840675901187, 0 ], [ 0, 0, 5.099451848610582 ] ], "dte": [ [ [ 0, 0, -4.440892098500626e-16 ], [ 0, 0, 2.4525860980501375 ], [ -2.220446049250313e-16, 2.452586098050137, 0 ] ], [ [ 0, 0, 2.4525860980501375 ], [ 0, 0, 4.440892098500626e-16 ], [ 2.452586098050137, 2.220446049250313e-16, 0 ] ], [ [ -4.440892098500626e-16, 2.4525860980501375, 0 ], [ 2.4525860980501375, 4.440892098500626e-16, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 8, "MP_id": "mp-4524", "formula": "ZnGeP2", "crystal_system": "tetragonal", "point_group": "-42m", "space_group": "I-42d", "space_group_number": 122, "input_params": { "structure": "# generated using pymatgen\ndata_ZnGeP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.46000000\n_cell_length_b 5.46000000\n_cell_length_c 6.60570965\n_cell_angle_alpha 114.41097332\n_cell_angle_beta 114.41097332\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnGeP2\n_chemical_formula_sum 'Zn2 Ge2 P4'\n_cell_volume 159.79017594\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.50000000 0.50000000 0.00000000 1\n Ge Ge1 1 0.75000000 0.25000000 0.50000000 1\n P P2 1 0.86680000 0.37500000 0.25000000 1\n P P3 1 0.62500000 0.61680000 0.75000000 1\n P P4 1 0.12500000 0.13320000 0.75000000 1\n P P5 1 0.38320000 0.87500000 0.25000000 1\n Zn Zn6 1 0.00000000 0.00000000 0.00000000 1\n Zn Zn7 1 0.25000000 0.75000000 0.50000000 1\n", "ecut": 41, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 5, 5, 4 ], "pseudopotential_md5": [ "c6b0962d933b720a5ffb128db228a418", "8f0c7b8a958a80a8fb54c5edbccaafb8", "b7208972faba33e3ca323724c93f623b" ] }, "dte_output": { "eps_inf": [ [ 12.223222315381294, -1.6317221358389069e-15, 5.637720716380516e-11 ], [ -1.6317221358389069e-15, 12.223222315381294, 5.637720716380516e-11 ], [ 5.637826867081742e-11, 5.637826867081742e-11, 12.420565948851188 ] ], "dte": [ [ [ 0, -0.8776626347580582, 0 ], [ -0.8776626347580502, -0.8776626347580607, -105.90296808057 ], [ 0, -105.90296808056999, 0 ] ], [ [ -0.8776626347580607, -0.8776626347580502, -105.90296808057 ], [ -0.8776626347580582, 0, 0 ], [ -105.90296808056999, 0, 0 ] ], [ [ 0, -105.90296808057, 0 ], [ -105.90296808057, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 7, "MP_id": "mp-9791", "formula": "Tl3AsS3", "crystal_system": "trigonal", "point_group": "3m", "space_group": "R3m", "space_group_number": 160, "input_params": { "structure": "# generated using pymatgen\ndata_Tl3AsS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.99670000\n_cell_length_b 5.99670000\n_cell_length_c 5.99670000\n_cell_angle_alpha 105.86999997\n_cell_angle_beta 105.86999997\n_cell_angle_gamma 105.86999997\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl3AsS3\n_chemical_formula_sum 'Tl3 As1 S3'\n_cell_volume 184.84701020\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.44580000 0.44580000 0.44580000 1\n S S1 1 0.06700000 0.43100000 0.43100000 1\n S S2 1 0.43100000 0.43100000 0.06700000 1\n S S3 1 0.43100000 0.06700000 0.43100000 1\n Tl Tl4 1 0.60880000 0.99570000 0.99570000 1\n Tl Tl5 1 0.99570000 0.99570000 0.60880000 1\n Tl Tl6 1 0.99570000 0.60880000 0.99570000 1\n", "ecut": 31, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 8, 8, 8 ], "pseudopotential_md5": [ "b7c975bd6799af77a50e149053ff0ea6", "d04d977d2ded0820968bcc89f46eb36a", "01930a1b5dccb652cca2e6c108cc28c3" ] }, "dte_output": { "eps_inf": [ [ 11.243947938890598, 0, 0 ], [ 0, 11.243947938796413, 6.695983905407544e-11 ], [ 0, 6.695983905407544e-11, 9.846740077974195 ] ], "dte": [ [ [ 0, 33.97852744957571, -52.58430592241508 ], [ 33.978527449575715, 0, 0 ], [ -52.58430592241508, 0, 0 ] ], [ [ 33.978527449575715, 0, 0 ], [ 0, -33.97852745085537, -52.58430592193163 ], [ 0, -52.58430592193163, -8.194190658550573e-11 ] ], [ [ -52.58430592241506, 0, 0 ], [ 0, -52.58430592193163, -8.194357699436486e-11 ], [ 0, -8.193856576778742e-11, -10.82597269872369 ] ] ] } },{ "nsites": 8, "MP_id": "mp-1572", "formula": "GaSe", "crystal_system": "hexagonal", "point_group": "-6m2", "space_group": "P-6m2", "space_group_number": 187, "input_params": { "structure": "# generated using pymatgen\ndata_GaSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74300000\n_cell_length_b 3.74300000\n_cell_length_c 15.91900000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaSe\n_chemical_formula_sum 'Ga4 Se4'\n_cell_volume 193.14615591\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.00000000 0.00000000 0.07500000 1\n Ga Ga1 1 0.00000000 0.00000000 0.92500000 1\n Ga Ga2 1 0.66666667 0.33333333 0.42500000 1\n Ga Ga3 1 0.66666667 0.33333333 0.57500000 1\n Se Se4 1 0.66666667 0.33333333 0.85000000 1\n Se Se5 1 0.66666667 0.33333333 0.15000000 1\n Se Se6 1 0.33333333 0.66666667 0.65000000 1\n Se Se7 1 0.33333333 0.66666667 0.35000000 1\n", "ecut": 43, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 12, 12, 3 ], "pseudopotential_md5": [ "e392652e1bbb8ec72d6cb1a4f1fca02a", "fa0729850e676065240795e36d739da6" ] }, "dte_output": { "eps_inf": [ [ 8.7158857755247, 1.0960677015246186e-15, 3.498001130248201e-30 ], [ 5.342897496656028e-16, 8.71588577558314, 0 ], [ 1.0494003390744606e-29, 0, 7.04202701618751 ] ], "dte": [ [ [ -1.1323319084188002e-9, 43.87044699753602, 0 ], [ 43.87044699753602, -3.774407722041918e-10, 0 ], [ 0, 0, 1.92914765422856e-10 ] ], [ [ 43.87044699753602, -3.774446657522655e-10, 0 ], [ -3.7744496784343783e-10, -43.87044699699663, 0 ], [ 0, 0, -1.1137939174796124e-10 ] ], [ [ 0, 0, 1.9291476542285606e-10 ], [ 0, 0, -1.1137939174796124e-10 ], [ 1.9291476542285606e-10, -1.1137939174796124e-10, 0 ] ] ] } },{ "nsites": 14, "MP_id": "mp-4515", "formula": "Ag3SbS3", "crystal_system": "trigonal", "point_group": "3m", "space_group": "R3c", "space_group_number": 161, "input_params": { "structure": "# generated using pymatgen\ndata_Ag3SbS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.00876582\n_cell_length_b 7.00876582\n_cell_length_c 7.00876582\n_cell_angle_alpha 103.97389260\n_cell_angle_beta 103.97389260\n_cell_angle_gamma 103.97389260\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag3SbS3\n_chemical_formula_sum 'Ag6 Sb2 S6'\n_cell_volume 307.34529758\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.22820000 0.03830000 0.58760000 1\n Ag Ag1 1 0.58760000 0.22820000 0.03830000 1\n Ag Ag2 1 0.53830000 0.72820000 0.08760000 1\n Ag Ag3 1 0.72820000 0.08760000 0.53830000 1\n Ag Ag4 1 0.03830000 0.58760000 0.22820000 1\n Ag Ag5 1 0.08760000 0.53830000 0.72820000 1\n Sb Sb6 1 0.50000000 0.50000000 0.50000000 1\n Sb Sb7 1 0.00000000 0.00000000 0.00000000 1\n S S8 1 0.24100000 0.26200000 0.91700000 1\n S S9 1 0.26200000 0.91700000 0.24100000 1\n S S10 1 0.41700000 0.76200000 0.74100000 1\n S S11 1 0.76200000 0.74100000 0.41700000 1\n S S12 1 0.91700000 0.24100000 0.26200000 1\n S S13 1 0.74100000 0.41700000 0.76200000 1\n", "ecut": 43, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 6, 6 ], "pseudopotential_md5": [ "f1387852c259f40e787bda5e49a25a92", "d04d977d2ded0820968bcc89f46eb36a", "f8f61f2b53a4efa1d1e5aa3360537152" ] }, "dte_output": { "eps_inf": [ [ 10.136578767998982, 0, 0 ], [ 0, 10.13657876798563, 0 ], [ 0, 0, 8.936430042331857 ] ], "dte": [ [ [ 0, -15.463694970357182, 5.898057846479812 ], [ -15.463694970357183, 0, 0 ], [ 5.898057846479812, 0, 0 ] ], [ [ -15.463694970357183, 0, 0 ], [ 0, 15.463694970334586, 5.898057846471198 ], [ 0, 5.898057846471186, 0 ] ], [ [ 5.8980578464798095, 0, 0 ], [ 0, 5.898057846471187, 0 ], [ 0, 1.255794727658487e-15, -39.56802203881816 ] ] ] } },{ "nsites": 8, "MP_id": "mp-5342", "formula": "GaAgS2", "crystal_system": "tetragonal", "point_group": "-42m", "space_group": "I-42d", "space_group_number": 122, "input_params": { "structure": "# generated using pymatgen\ndata_GaAgS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.75630000\n_cell_length_b 6.56441466\n_cell_length_c 5.75630000\n_cell_angle_alpha 116.00485578\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 116.00485578\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaAgS2\n_chemical_formula_sum 'Ga2 Ag2 S4'\n_cell_volume 170.65016695\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.00000000 0.00000000 0.00000000 1\n Ag Ag1 1 0.25000000 0.50000000 0.75000000 1\n Ga Ga2 1 0.75000000 0.50000000 0.25000000 1\n Ga Ga3 1 0.50000000 0.00000000 0.50000000 1\n S S4 1 0.62500000 0.75000000 0.16900000 1\n S S5 1 0.83100000 0.25000000 0.87500000 1\n S S6 1 0.12500000 0.75000000 0.58100000 1\n S S7 1 0.41900000 0.25000000 0.37500000 1\n", "ecut": 43, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 5, 4, 5 ], "pseudopotential_md5": [ "f1387852c259f40e787bda5e49a25a92", "e392652e1bbb8ec72d6cb1a4f1fca02a", "d04d977d2ded0820968bcc89f46eb36a" ] }, "dte_output": { "eps_inf": [ [ 7.442068458973067, 5.369316832858708e-16, 3.063059346723236e-11 ], [ -1.5735896063548654e-22, 7.442068458973067, -3.063059346723236e-11 ], [ 3.0629783408218847e-11, -3.0630263800053985e-11, 6.962062067819193 ] ], "dte": [ [ [ 0, 0.8481126820013395, 0 ], [ 0.8481126820013378, -0.8481126820013367, -20.155697122098644 ], [ 0, -20.155697122098648, 0 ] ], [ [ 0.8481126820013367, -0.848112682001343, -20.155697122098644 ], [ -0.8481126820013342, 0, 0 ], [ -20.155697122098648, 0, 0 ] ], [ [ 0, -20.155697122098655, 0 ], [ -20.155697122098644, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 8, "MP_id": "mp-5518", "formula": "GaAgSe2", "crystal_system": "tetragonal", "point_group": "-42m", "space_group": "I-42d", "space_group_number": 122, "input_params": { "structure": "# generated using pymatgen\ndata_GaAgSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.99210000\n_cell_length_b 6.89656099\n_cell_length_c 5.99210000\n_cell_angle_alpha 115.74881739\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 115.74881739\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaAgSe2\n_chemical_formula_sum 'Ga2 Ag2 Se4'\n_cell_volume 195.37848546\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.00000000 0.00000000 0.00000000 1\n Ag Ag1 1 0.25000000 0.50000000 0.75000000 1\n Ga Ga2 1 0.75000000 0.50000000 0.25000000 1\n Ga Ga3 1 0.50000000 0.00000000 0.50000000 1\n Se Se4 1 0.62500000 0.75000000 0.16330000 1\n Se Se5 1 0.83670000 0.25000000 0.87500000 1\n Se Se6 1 0.12500000 0.75000000 0.58670000 1\n Se Se7 1 0.41330000 0.25000000 0.37500000 1\n", "ecut": 43, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 5, 4, 5 ], "pseudopotential_md5": [ "f1387852c259f40e787bda5e49a25a92", "e392652e1bbb8ec72d6cb1a4f1fca02a", "fa0729850e676065240795e36d739da6" ] }, "dte_output": { "eps_inf": [ [ 9.337240501067345, 4.881853815901204e-16, 0 ], [ 0, 9.337240501067342, 0 ], [ 0, 0, 8.858405765037258 ] ], "dte": [ [ [ 0, 5.3361694731476375, 0 ], [ 5.336169473147662, -5.336169473147665, -63.861531772269004 ], [ 0, -63.861531772269004, 0 ] ], [ [ 5.336169473147665, -5.336169473147662, -63.861531772269004 ], [ -5.3361694731476375, 0, 0 ], [ -63.861531772269004, 0, 0 ] ], [ [ 0, -63.861531772269004, 0 ], [ -63.861531772269004, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 5, "MP_id": "mp-34078", "formula": "H3ClO", "crystal_system": "trigonal", "point_group": "3m", "space_group": "R3m", "space_group_number": 160, "input_params": { "structure": "# generated using pymatgen\ndata_H3ClO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05000001\n_cell_length_b 4.05000001\n_cell_length_c 4.05000001\n_cell_angle_alpha 73.50000334\n_cell_angle_beta 73.50000334\n_cell_angle_gamma 73.50000334\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H3ClO\n_chemical_formula_sum 'H3 Cl1 O1'\n_cell_volume 59.55881999\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cl Cl0 1 0.00000000 0.00000000 0.00000000 1\n H H1 1 0.30800000 0.64800000 0.30800000 1\n H H2 1 0.64800000 0.30800000 0.30800000 1\n H H3 1 0.30800000 0.30800000 0.64800000 1\n O O4 1 0.44000000 0.44000000 0.44000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 8, 8, 8 ], "pseudopotential_md5": [ "4639aca3c71f2d7b4f16ff36478bfd25", "0fc3e6344aabf33cd3c7209e54d0eebd", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.53058371, 0, 0 ], [ 0, 2.53058371, 0 ], [ 0, 0, 2.28272492 ] ], "dte": [ [ [ 0, 1.232027588815095, -0.3740560432029262 ], [ 1.232027588815095, 0, 0 ], [ -0.3740560432029262, 0, 0 ] ], [ [ 1.232027588815095, 0, 0 ], [ 0, -1.232027588834681, -0.3740560432088726 ], [ 0, -0.3740560432088725, -1.6200900379916965e-16 ] ], [ [ -0.3740560432029262, 0, 0 ], [ 0, -0.37405604320887287, 1.6200900379916965e-16 ], [ 0, -1.6200900379916965e-16, 1.1789790518049859 ] ] ] } },{ "nsites": 4, "MP_id": "mp-632326", "formula": "HCl", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Cmc2_1", "space_group_number": 36, "input_params": { "structure": "# generated using pymatgen\ndata_HCl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85562686\n_cell_length_b 3.85562686\n_cell_length_c 5.37300000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 98.11882797\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HCl\n_chemical_formula_sum 'H2 Cl2'\n_cell_volume 79.07370221\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cl Cl0 1 0.25000000 0.25000000 0.50000000 1\n Cl Cl1 1 0.75000000 0.75000000 0.00000000 1\n H H2 1 0.08100000 0.08100000 0.67000000 1\n H H3 1 0.91900000 0.91900000 0.17000000 1\n", "ecut": 37, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 10, 10, 7 ], "pseudopotential_md5": [ "4639aca3c71f2d7b4f16ff36478bfd25", "0fc3e6344aabf33cd3c7209e54d0eebd" ] }, "dte_output": { "eps_inf": [ [ 2.15315296, 0, 0 ], [ 0, 2.33339089, 0 ], [ 0, 0, 2.40588653 ] ], "dte": [ [ [ 0, 0, 0.002723675962149535 ], [ 0, 0, 0 ], [ 0.0027236759621496274, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 1.260609546207928 ], [ 0, 1.2606095462079285, 0 ] ], [ [ 0.0027236759621496274, 0, 0 ], [ 0, 1.2606095462079285, 0 ], [ 0, 0, 2.6019236027506722 ] ] ] } },{ "nsites": 6, "MP_id": "mp-3277", "formula": "BAsO4", "crystal_system": "tetragonal", "point_group": "-4", "space_group": "I-4", "space_group_number": 82, "input_params": { "structure": "# generated using pymatgen\ndata_BAsO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46580000\n_cell_length_b 4.64531949\n_cell_length_c 4.46580000\n_cell_angle_alpha 118.72965208\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 118.72965208\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BAsO4\n_chemical_formula_sum 'B1 As1 O4'\n_cell_volume 67.94606313\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.00000000 0.00000000 0.00000000 1\n B B1 1 0.75000000 0.50000000 0.25000000 1\n O O2 1 0.02546000 0.73524000 0.59411000 1\n O O3 1 0.85887000 0.26476000 0.97454000 1\n O O4 1 0.70978000 0.73524000 0.14113000 1\n O O5 1 0.40589000 0.26476000 0.29022000 1\n", "ecut": 44, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "b7c975bd6799af77a50e149053ff0ea6", "a56ac0da7a5d90a8a4b533ffd7c59980", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.93707095, 0, 0 ], [ 0, 2.93707095, 0 ], [ 0, 0, 3.00941995 ] ], "dte": [ [ [ 0.03204325093379189, 0.03204325094103614, 1.9273410345120399 ], [ 0.032043250941036716, 0.05438069848220407, -2.8723397723742385 ], [ 1.92734103451204, -2.8723397723742385, 0.07459840557562375 ] ], [ [ 0.03204325094103841, 0.0543806984822038, -2.8723397723742394 ], [ 0.05438069848220407, 0.03204325093379189, -1.9273410345120399 ], [ -2.8723397723742385, -1.92734103451204, 0.07459840557562375 ] ], [ [ 1.9273410345120408, -2.8723397723742385, 0.07459840557562375 ], [ -2.8723397723742385, -1.9273410345120408, 0.07459840557562375 ], [ 0.07459840557562375, 0.07459840557562375, 0 ] ] ] } },{ "nsites": 4, "MP_id": "mp-570935", "formula": "LiI", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_LiI\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51400014\n_cell_length_b 4.51400014\n_cell_length_c 7.31100000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiI\n_chemical_formula_sum 'Li2 I2'\n_cell_volume 129.01213203\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.33333333 0.66666667 0.00000000 1\n Li Li1 1 0.66666667 0.33333333 0.50000000 1\n I I2 1 0.33333333 0.66666667 0.37500000 1\n I I3 1 0.66666667 0.33333333 0.87500000 1\n", "ecut": 37, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 11, 11, 7 ], "pseudopotential_md5": [ "95920038c34b571d4602d3c8edc376fd", "5ef4a49740ca641f136ea9d6dc184ba3" ] }, "dte_output": { "eps_inf": [ [ 3.26178546, 0, 0 ], [ 0, 3.26178546, 0 ], [ 0, 0, 3.29541746 ] ], "dte": [ [ [ 0, 0, -0.06115177906549352 ], [ 0, 0, 2.2621284673492504e-10 ], [ -0.06115177906549352, 2.2621283738593496e-10, 0 ] ], [ [ 0, 0, 2.2621284237706145e-10 ], [ 0, 0, -0.061151778804072486 ], [ 2.2621284541734844e-10, -0.06115177880407246, 0 ] ], [ [ -0.061151779065493524, 2.2621283772156086e-10, 0 ], [ 2.2621284541734844e-10, -0.06115177880407246, 0 ], [ 0, 0, -0.5170751353409813 ] ] ] } },{ "nsites": 5, "MP_id": "mp-20459", "formula": "TiPbO3", "crystal_system": "tetragonal", "point_group": "4mm", "space_group": "P4mm", "space_group_number": 99, "input_params": { "structure": "# generated using pymatgen\ndata_TiPbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.90400000\n_cell_length_b 3.90400000\n_cell_length_c 4.15750000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiPbO3\n_chemical_formula_sum 'Ti1 Pb1 O3'\n_cell_volume 63.36535552\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.00000000 0.00000000 0.57730000 1\n Pb Pb1 1 0.50000000 0.50000000 0.12060000 1\n O O2 1 0.50000000 0.00000000 0.50000000 1\n O O3 1 0.00000000 0.50000000 0.50000000 1\n O O4 1 0.00000000 0.00000000 0.99230000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 9, 9, 8 ], "pseudopotential_md5": [ "885941e06f6990d6ee519109f9be668e", "f3e4d22595fe0a0fe89ff4a376f9cf5c", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 7.09469421, 0, 0 ], [ 0, 7.09469421, 0 ], [ 0, 0, 6.57317106 ] ], "dte": [ [ [ 0, 0, -23.192675819051072 ], [ 0, 0, 0 ], [ -23.192675819051072, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -23.192675819051072 ], [ 0, -23.192675819051072, 0 ] ], [ [ -23.192675819051072, 0, 0 ], [ 0, -23.192675819051072, 0 ], [ 0, 0, -3.132931376433152 ] ] ] } },{ "nsites": 4, "MP_id": "mp-632296", "formula": "HF", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Cmc2_1", "space_group_number": 36, "input_params": { "structure": "# generated using pymatgen\ndata_HF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.69739226\n_cell_length_b 2.69739226\n_cell_length_c 5.22000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 104.30592193\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HF\n_chemical_formula_sum 'H2 F2'\n_cell_volume 36.80256600\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n F F0 1 0.25000000 0.75000000 0.37400000 1\n F F1 1 0.75000000 0.25000000 0.87400000 1\n H H2 1 0.44400000 0.55600000 0.46400000 1\n H H3 1 0.55600000 0.44400000 0.96400000 1\n", "ecut": 38, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 11, 11, 6 ], "pseudopotential_md5": [ "82c09b18983741da05a8b805736f3791", "0fc3e6344aabf33cd3c7209e54d0eebd" ] }, "dte_output": { "eps_inf": [ [ 1.80836479, 0, 0 ], [ 0, 1.8915487, 0 ], [ 0, 0, 1.79181673 ] ], "dte": [ [ [ 0, 0, 0.22535574983221382 ], [ 0, 0, 0 ], [ 0.22535574983221393, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0.1912959160506914 ], [ 0, 0.1912959160506915, 0 ] ], [ [ 0.22535574983221393, 0, 0 ], [ 0, 0.1912959160506915, 0 ], [ 0, 0, -0.8545805364572955 ] ] ] } },{ "nsites": 4, "MP_id": "mp-2542", "formula": "BeO", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_BeO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.72500000\n_cell_length_b 2.72500000\n_cell_length_c 4.42400000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeO\n_chemical_formula_sum 'Be2 O2'\n_cell_volume 28.44977027\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.33333333 0.66666667 0.00000000 1\n Be Be1 1 0.66666667 0.33333333 0.50000000 1\n O O2 1 0.33333333 0.66666667 0.37750000 1\n O O3 1 0.66666667 0.33333333 0.87750000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 11, 11, 7 ], "pseudopotential_md5": [ "71eb38186aae5de00092c739eca2551f", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.08765764, 0, 0 ], [ 0, 3.08765764, 0 ], [ 0, 0, 3.14985558 ] ], "dte": [ [ [ 0, 0, -0.1785503061787748 ], [ 0, 0, 1.519244212316665e-10 ], [ -0.1785503061787748, 1.5192437883648633e-10, 0 ] ], [ [ 0, 0, 1.5192437433923024e-10 ], [ 0, 0, -0.17855030600901822 ], [ 1.51924361726231e-10, -0.17855030600901822, 0 ] ], [ [ -0.1785503061787748, 1.5192435177676025e-10, 0 ], [ 1.5192436172623098e-10, -0.17855030600901814, 0 ], [ 0, 0, -0.2375131187585872 ] ] ] } },{ "nsites": 4, "MP_id": "mp-1039", "formula": "MgTe", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_MgTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54000000\n_cell_length_b 4.54000000\n_cell_length_c 7.39500000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTe\n_chemical_formula_sum 'Mg2 Te2'\n_cell_volume 132.00200125\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.33333333 0.66666667 0.00000000 1\n Mg Mg1 1 0.66666667 0.33333333 0.50000000 1\n Te Te2 1 0.33333333 0.66666667 0.37000000 1\n Te Te3 1 0.66666667 0.33333333 0.87000000 1\n", "ecut": 42, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 11, 11, 7 ], "pseudopotential_md5": [ "68e56088aa70f21e7fa64900e21985d4", "9bb5366eae1a3c4e0525d0dc9941a6c5" ] }, "dte_output": { "eps_inf": [ [ 5.59503988, 0, 0 ], [ 0, 5.59503988, 0 ], [ 0, 0, 5.67932963 ] ], "dte": [ [ [ 0, 0, -7.855676436019608 ], [ 0, 0, -3.850608647909198e-10 ], [ -7.855676436019608, -3.850632039227519e-10, 0 ] ], [ [ 0, 0, -3.850619588796084e-10 ], [ 0, 0, -7.8556764364898966 ], [ -3.850622856974965e-10, -7.8556764364898966, 0 ] ], [ [ -7.855676436019608, -3.850634993028562e-10, 0 ], [ -3.850622856974965e-10, -7.8556764364898966, 0 ], [ 0, 0, 15.329640383935864 ] ] ] } },{ "nsites": 8, "MP_id": "mp-24066", "formula": "SrHClO", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_SrHClO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14410000\n_cell_length_b 4.14410000\n_cell_length_c 9.95160000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrHClO\n_chemical_formula_sum 'Sr2 H2 Cl2 O2'\n_cell_volume 148.00759334\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.66666667 0.33333333 0.19540000 1\n Sr Sr1 1 0.33333333 0.66666667 0.69540000 1\n H H2 1 0.00000000 0.00000000 0.86580000 1\n H H3 1 0.00000000 0.00000000 0.36580000 1\n Cl Cl4 1 0.33333333 0.66666667 0.00090000 1\n Cl Cl5 1 0.66666667 0.33333333 0.50090000 1\n O O6 1 0.00000000 0.00000000 0.26940000 1\n O O7 1 0.00000000 0.00000000 0.76940000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 10, 10, 4 ], "pseudopotential_md5": [ "9260f71663173a4ca5a763931b7ca0c9", "0fc3e6344aabf33cd3c7209e54d0eebd", "4639aca3c71f2d7b4f16ff36478bfd25", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.87457135, 0, 0 ], [ 0, 2.87457135, 0 ], [ 0, 0, 2.81073129 ] ], "dte": [ [ [ 0, 0, 0.19801472537067893 ], [ 0, 0, -9.705152731282674e-11 ], [ 0.1980147253706789, -9.705152731282674e-11, 0 ] ], [ [ 0, 0, -9.705155982033089e-11 ], [ 0, 0, 0.1980147252645758 ], [ -9.705152311389163e-11, 0.1980147252645758, 0 ] ], [ [ 0.1980147253706789, -9.70515442126487e-11, 0 ], [ -9.705152311389163e-11, 0.1980147252645758, 0 ], [ 0, 0, 1.2287146664070825 ] ] ] } },{ "nsites": 8, "MP_id": "mp-642725", "formula": "CaHClO", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_CaHClO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86799989\n_cell_length_b 3.86799989\n_cell_length_c 9.90100000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaHClO\n_chemical_formula_sum 'Ca2 H2 Cl2 O2'\n_cell_volume 128.28698473\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.66666667 0.33333333 0.50000000 1\n Ca Ca1 1 0.33333333 0.66666667 0.00000000 1\n H H2 1 0.00000000 0.00000000 0.67330000 1\n H H3 1 0.00000000 0.00000000 0.17330000 1\n Cl Cl4 1 0.66666667 0.33333333 0.80480000 1\n Cl Cl5 1 0.33333333 0.66666667 0.30480000 1\n O O6 1 0.00000000 0.00000000 0.57370000 1\n O O7 1 0.00000000 0.00000000 0.07370000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 10, 10, 4 ], "pseudopotential_md5": [ "50b0346df8142885c905516f5c91f0f7", "0fc3e6344aabf33cd3c7209e54d0eebd", "4639aca3c71f2d7b4f16ff36478bfd25", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.03912313, 0, 0 ], [ 0, 3.03912313, 0 ], [ 0, 0, 2.99891401 ] ], "dte": [ [ [ 0, 0, 0.09864204435878701 ], [ 0, 0, -6.751100856005285e-11 ], [ 0.09864204435878697, -6.751100856005285e-11, 0 ] ], [ [ 0, 0, -6.7511013427159e-11 ], [ 0, 0, 0.09864204427985476 ], [ -6.751100231170015e-11, 0.09864204427985473, 0 ] ], [ [ 0.09864204435878697, -6.751101066815537e-11, 0 ], [ -6.751100231170014e-11, 0.09864204427985476, 0 ], [ 0, 0, 0.54059128707586 ] ] ] } },{ "nsites": 8, "MP_id": "mp-1880", "formula": "SbF3", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Ama2", "space_group_number": 40, "input_params": { "structure": "# generated using pymatgen\ndata_SbF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48894754\n_cell_length_b 4.48894754\n_cell_length_c 7.25000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 113.08006946\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbF3\n_chemical_formula_sum 'Sb2 F6'\n_cell_volume 134.39868767\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n F F0 1 0.30600000 0.37200000 0.25000000 1\n F F1 1 0.37200000 0.30600000 0.75000000 1\n F F2 1 1.00000000 0.57200000 0.93100000 1\n F F3 1 0.57200000 1.00000000 0.06900000 1\n F F4 1 1.00000000 0.57200000 0.56900000 1\n F F5 1 0.57200000 1.00000000 0.43100000 1\n Sb Sb6 1 0.21400000 0.78600000 0.25000000 1\n Sb Sb7 1 0.78600000 0.21400000 0.75000000 1\n", "ecut": 42, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 8, 8, 5 ], "pseudopotential_md5": [ "82c09b18983741da05a8b805736f3791", "f8f61f2b53a4efa1d1e5aa3360537152" ] }, "dte_output": { "eps_inf": [ [ 3.28941963, 0, 0 ], [ 0, 2.96396552, 0 ], [ 0, 0, 3.07971357 ] ], "dte": [ [ [ 0, 0, -3.4808229649683615 ], [ 0, 0, 0 ], [ -3.4808229649683615, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0.36071190208018244 ], [ 0, 0.36071190208018233, 0 ] ], [ [ -3.480822964968362, 0, 0 ], [ 0, 0.36071190208018233, 0 ], [ 0, 0, -0.5304484079458237 ] ] ] } },{ "nsites": 8, "MP_id": "mp-696736", "formula": "RbBe2F5", "crystal_system": "triclinic", "point_group": "1", "space_group": "P1", "space_group_number": 1, "input_params": { "structure": "# generated using pymatgen\ndata_RbBe2F5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61217489\n_cell_length_b 4.64393149\n_cell_length_c 6.12000000\n_cell_angle_alpha 88.97417028\n_cell_angle_beta 89.30270767\n_cell_angle_gamma 60.88640635\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbBe2F5\n_chemical_formula_sum 'Rb1 Be2 F5'\n_cell_volume 114.50141256\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.00000000 0.00000000 0.00000000 1\n Be Be1 1 0.69500000 0.60500000 0.58700000 1\n Be Be2 1 0.36000000 0.26000000 0.43700000 1\n F F3 1 0.66100000 0.67300000 0.82500000 1\n F F4 1 0.47000000 0.48000000 0.53000000 1\n F F5 1 0.03400000 0.36600000 0.53300000 1\n F F6 1 0.58400000 0.91600000 0.47500000 1\n F F7 1 0.32300000 0.31500000 0.20000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 8, 8, 6 ], "pseudopotential_md5": [ "a21faa11481294a715e109d32908b245", "71eb38186aae5de00092c739eca2551f", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 1.86542196, -0.00045727, -0.00009707 ], [ -0.00045727, 1.86774709, 0.00248803 ], [ -0.00009707, 0.00248803, 1.83416389 ] ], "dte": [ [ [ -0.05989469256996371, -0.05100571044238756, 0.026516575183232888 ], [ -0.05100571044238764, 0.06328961861095632, 0.024642882801783454 ], [ 0.026516575183232888, 0.024642882801783447, 0.012319989039624784 ] ], [ [ -0.051005710442387615, 0.06328961861095633, 0.024642882801783454 ], [ 0.06328961861095632, -0.07489723380888412, -0.02337026402376218 ], [ 0.024642882801783454, -0.02337026402376218, 0.06396152217305212 ] ], [ [ 0.026516575183232888, 0.024642882801783447, 0.01231998903962478 ], [ 0.024642882801783454, -0.02337026402376218, 0.0639615221730521 ], [ 0.012319989039624774, 0.0639615221730521, -0.0018139531164434127 ] ] ] } },{ "nsites": 6, "MP_id": "mp-753671", "formula": "PNO", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "I212121", "space_group_number": 24, "input_params": { "structure": "# generated using pymatgen\ndata_PNO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52413000\n_cell_length_b 4.83154400\n_cell_length_c 4.83280632\n_cell_angle_alpha 60.00864001\n_cell_angle_beta 62.09126879\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PNO\n_chemical_formula_sum 'P2 N2 O2'\n_cell_volume 76.98153489\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n N N0 1 0.10923100 0.25000000 0.50000000 1.0\n N N1 1 0.39076900 0.75000000 0.50000000 1.0\n O O2 1 0.75000000 0.37300000 0.00000000 1.0\n O O3 1 0.25000000 0.12700000 0.00000000 1.0\n P P4 1 0.13951700 0.38951700 0.72096600 1.0\n P P5 1 0.36048300 0.11048300 0.27903400 1.0\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0 ] ], "ngkpt": [ 18, 18, 18 ], "pseudopotential_md5": [ "8f0c7b8a958a80a8fb54c5edbccaafb8", "e138216fe41ba3e27e637b05d9f4fd1d", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.95006248, 0, 0 ], [ 0, 3.487764, 0 ], [ 0, 0, 3.15821953 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -3.41029983 ], [ 0, -3.41029983, 0 ] ], [ [ 0, 0, -3.41029983 ], [ 0, 0, 0 ], [ -3.41029983, 0, 0 ] ], [ [ 0, -3.41029983, 0 ], [ -3.41029983, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 8, "MP_id": "mp-29047", "formula": "Tl3VO4", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Imm2", "space_group_number": 44, "input_params": { "structure": "# generated using pymatgen\ndata_Tl3VO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.00153006\n_cell_length_b 6.15210200\n_cell_length_c 6.15210200\n_cell_angle_alpha 64.89557128\n_cell_angle_beta 60.80637301\n_cell_angle_gamma 60.80637301\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl3VO4\n_chemical_formula_sum 'Tl3 V1 O4'\n_cell_volume 167.85130312\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O0 1 0.33144142 0.51059813 0.82651904 1\n O O1 1 0.66855858 0.17348096 0.48940187 1\n O O2 1 0.25683165 0.63693818 0.36306182 1\n O O3 1 0.74316835 0.63693818 0.36306182 1\n Tl Tl4 1 0.76929733 0.70930834 0.75209700 1\n Tl Tl5 1 0.00000000 0.94420187 0.05579813 1\n Tl Tl6 1 0.23070267 0.24790300 0.29069166 1\n V V7 1 0.50000000 0.48963134 0.51036866 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 7 ], "pseudopotential_md5": [ "6a67bb186574a0a5520a65058db4c223", "01930a1b5dccb652cca2e6c108cc28c3", "60d5c9d44949638b2e1ea75987df6626" ] }, "dte_output": { "eps_inf": [ [ 5.4005121, 0, 0 ], [ 0, 5.33888378, 0 ], [ 0, 0, 4.95175924 ] ], "dte": [ [ [ 2.775841730893688e-10, 2.6126756679301296e-10, -1.6915066693772887 ], [ 2.612678448766731e-10, 1.8443293108403066e-10, -0.00002813339817968686 ], [ -1.6915066693772887, -0.00002813339817968686, -1.1195556313308712e-10 ] ], [ [ 2.612678657812357e-10, 1.8443276265809844e-10, -0.000028133398179538034 ], [ 1.8443286227230265e-10, 0, 2.1901038205885204 ], [ -0.000028133398179415604, 2.1901038205885204, 0 ] ], [ [ -1.6915066693772887, -0.000028133398179072247, -1.1195556227522111e-10 ], [ -0.000028133398179561005, 2.1901038205885204, 0 ], [ -1.1195553042365735e-10, 0, -0.36731294498283673 ] ] ] } },{ "nsites": 8, "MP_id": "mp-550714", "formula": "PbO", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pca2_1", "space_group_number": 29, "input_params": { "structure": "# generated using pymatgen\ndata_PbO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.48000000\n_cell_length_b 4.74000000\n_cell_length_c 5.88000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbO\n_chemical_formula_sum 'Pb4 O4'\n_cell_volume 152.73417600\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.51389000 0.75000000 0.73060000 1\n Pb Pb1 1 0.01389000 0.25000000 0.73060000 1\n Pb Pb2 1 0.48611000 0.25000000 0.23060000 1\n Pb Pb3 1 0.98611000 0.75000000 0.23060000 1\n O O4 1 0.85000000 0.64170000 0.88890000 1\n O O5 1 0.35000000 0.35830000 0.88890000 1\n O O6 1 0.65000000 0.64170000 0.38890000 1\n O O7 1 0.15000000 0.35830000 0.38890000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 8, 7 ], "pseudopotential_md5": [ "f3e4d22595fe0a0fe89ff4a376f9cf5c", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 6.78727718, 0, 0 ], [ 0, 6.70075814, 0 ], [ 0, 0, 6.83512691 ] ], "dte": [ [ [ 0, 0, 17.713342829716744 ], [ 0, 0, 0 ], [ 17.713342829716748, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 11.816650798099449 ], [ 0, 11.816650798099449, 0 ] ], [ [ 17.713342829716748, 0, 0 ], [ 0, 11.816650798099449, 0 ], [ 0, 0, -14.197162421813688 ] ] ] } },{ "nsites": 9, "MP_id": "mp-972825", "formula": "SiH8", "crystal_system": "tetragonal", "point_group": "-42m", "space_group": "I-4m2", "space_group_number": 119, "input_params": { "structure": "# generated using pymatgen\ndata_SiH8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54558400\n_cell_length_b 4.55161589\n_cell_length_c 4.54558400\n_cell_angle_alpha 119.95617180\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.95617180\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiH8\n_chemical_formula_sum 'Si1 H8'\n_cell_volume 66.58928863\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.44178600 0.88357200 0.44178600 1\n H H1 1 0.55821400 0.11642800 0.55821400 1\n H H2 1 0.19165200 0.38330400 0.69165200 1\n H H3 1 0.30834800 0.61669600 0.80834800 1\n H H4 1 0.86502400 0.26637600 0.13318800 1\n H H5 1 0.40135200 0.26637600 0.13318800 1\n H H6 1 0.86681200 0.73362400 0.59864800 1\n H H7 1 0.86681200 0.73362400 0.13497600 1\n Si Si8 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 37, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "0fc3e6344aabf33cd3c7209e54d0eebd", "c43b6e679740ef26375b1564b7e28ec5" ] }, "dte_output": { "eps_inf": [ [ 3.147078911985544, 2.523304301041271e-16, 2.0798311650896336e-11 ], [ 2.523304301041271e-16, 3.147078911985544, -2.0798311650896336e-11 ], [ 2.0798029964907983e-11, -2.0798029964907983e-11, 3.533128756589446 ] ], "dte": [ [ [ 1.4505866564483228e-10, 8.40465593279272e-11, 8.426936926042572e-11 ], [ 8.404659991457937e-11, -7.326980318409438e-11, 1.0567606138566323 ], [ 8.426936926042572e-11, 1.0567606138566323, -1.1839208155027642e-10 ] ], [ [ 8.404662772394878e-11, -7.32697643715027e-11, 1.0567606138566323 ], [ -7.326974781449356e-11, -2.5213978696645533e-10, -8.426936926042572e-11 ], [ 1.0567606138566323, -8.426936926042572e-11, -1.2924697071141057e-26 ] ], [ [ 8.426936926042572e-11, 1.0567606138566323, -1.1839208155027637e-10 ], [ 1.0567606138566323, -8.426936926042572e-11, -1.2924697071141057e-26 ], [ -1.1839208155027647e-10, -1.2924697071141057e-26, 0 ] ] ] } },{ "nsites": 9, "MP_id": "mp-6930", "formula": "SiO2", "crystal_system": "trigonal", "point_group": "32", "space_group": "P3_221", "space_group_number": 154, "input_params": { "structure": "# generated using pymatgen\ndata_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.68100000\n_cell_length_b 4.68100000\n_cell_length_c 5.19300000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si3 O6'\n_cell_volume 98.54310377\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.55200000 0.55200000 0.00000000 1\n Si Si1 1 0.00000000 0.44800000 0.33333333 1\n Si Si2 1 0.44800000 0.00000000 0.66666667 1\n O O3 1 0.29740000 0.39610000 0.23330000 1\n O O4 1 0.60390000 0.90130000 0.89996667 1\n O O5 1 0.09870000 0.70260000 0.56663333 1\n O O6 1 0.39610000 0.29740000 0.76670000 1\n O O7 1 0.70260000 0.09870000 0.43336667 1\n O O8 1 0.90130000 0.60390000 0.10003333 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 7, 7, 6 ], "pseudopotential_md5": [ "c43b6e679740ef26375b1564b7e28ec5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.6653705216638524, 1.0869851523458502e-11, 0 ], [ 1.0869527500290133e-11, 2.66537052163718, 0 ], [ 0, 0, 2.676209064391529 ] ], "dte": [ [ [ 0.45598941828069434, -5.952288851977162e-12, 1.2909076875144566e-10 ], [ -5.952288851977162e-12, -0.4559894182733908, -1.1179588513318285e-10 ], [ 1.2909076877078444e-10, -1.1179588514993073e-10, 0 ] ], [ [ -5.952352705915623e-12, -0.45598941827339085, -1.1179588513318285e-10 ], [ -0.4559894182733908, 0, 0 ], [ -1.1179588514993073e-10, 0, 0 ] ], [ [ 1.290907687514456e-10, -1.1179588513318285e-10, 0 ], [ -1.1179588513318285e-10, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 10, "MP_id": "mp-3666", "formula": "LiTaO3", "crystal_system": "trigonal", "point_group": "3m", "space_group": "R3c", "space_group_number": 161, "input_params": { "structure": "# generated using pymatgen\ndata_LiTaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.46684496\n_cell_length_b 5.46684496\n_cell_length_c 5.46684496\n_cell_angle_alpha 56.16556876\n_cell_angle_beta 56.16556876\n_cell_angle_gamma 56.16556876\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiTaO3\n_chemical_formula_sum 'Li2 Ta2 O6'\n_cell_volume 105.27503253\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.71970000 0.71970000 0.71970000 1\n Li Li1 1 0.21970000 0.21970000 0.21970000 1\n Ta Ta2 1 0.00000000 0.00000000 0.00000000 1\n Ta Ta3 1 0.50000000 0.50000000 0.50000000 1\n O O4 1 0.38150000 0.77370000 0.13690000 1\n O O5 1 0.27370000 0.88150000 0.63690000 1\n O O6 1 0.88150000 0.63690000 0.27370000 1\n O O7 1 0.63690000 0.27370000 0.88150000 1\n O O8 1 0.13690000 0.38150000 0.77370000 1\n O O9 1 0.77370000 0.13690000 0.38150000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 6 ], "pseudopotential_md5": [ "95920038c34b571d4602d3c8edc376fd", "6a67bb186574a0a5520a65058db4c223", "61ae21bc5ac1cb7e98efd27bc088f0ac" ] }, "dte_output": { "eps_inf": [ [ 5.008544108908336, 0, 0 ], [ 0, 5.008544108911809, 0 ], [ 0, 0, 5.088448827708225 ] ], "dte": [ [ [ 0, -0.0479378583287196, 3.4665609039333747 ], [ -0.0479378583287196, 0, 0 ], [ 3.4665609039333747, 0, 0 ] ], [ [ -0.04793785832871957, 0, 0 ], [ 0, 0.047937858328760824, 3.466560903936378 ], [ 0, 3.466560903936378, 0 ] ], [ [ 3.4665609039333747, 0, 0 ], [ 0, 3.466560903936378, 7.332462312949387e-16 ], [ 0, -1.4664924625898773e-15, 16.967271917975626 ] ] ] } },{ "nsites": 9, "MP_id": "mp-7323", "formula": "RbBe2BO3F2", "crystal_system": "monoclinic", "point_group": "2", "space_group": "C2", "space_group_number": 5, "input_params": { "structure": "# generated using pymatgen\ndata_RbBe2BO3F2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44100000\n_cell_length_b 4.44228281\n_cell_length_c 7.08700000\n_cell_angle_alpha 108.25255782\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99044797\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbBe2BO3F2\n_chemical_formula_sum 'Rb1 Be2 B1 O3 F2'\n_cell_volume 112.89861299\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.48800000 0.00000000 0.50000000 1\n Be Be1 1 0.20400000 0.38800000 0.58200000 1\n Be Be2 1 0.81600000 0.61200000 0.41800000 1\n F F3 1 0.27600000 0.54800000 0.81800000 1\n F F4 1 0.72800000 0.45200000 0.18200000 1\n O O5 1 0.81800000 0.00000000 0.50000000 1\n O O6 1 0.51200000 0.31000000 0.49700000 1\n O O7 1 0.20200000 0.69000000 0.50300000 1\n Rb Rb8 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 8, 8, 5 ], "pseudopotential_md5": [ "a56ac0da7a5d90a8a4b533ffd7c59980", "71eb38186aae5de00092c739eca2551f", "82c09b18983741da05a8b805736f3791", "6a67bb186574a0a5520a65058db4c223", "a21faa11481294a715e109d32908b245" ] }, "dte_output": { "eps_inf": [ [ 2.349122149917091, 0, -0.0029331767955818877 ], [ 0, 2.345672484500774, 0 ], [ -0.0029331767955820265, 0, 2.112296739082947 ] ], "dte": [ [ [ 0, 0.6260703965750494, 0 ], [ 0.6260703965750494, 1.3470880728995556e-7, 0.004601714707887511 ], [ 0, 0.004601714707887516, 0 ] ], [ [ 0.6260703965750494, 1.3470880721316276e-7, 0.004601714707887517 ], [ 1.3470880721316276e-7, -0.7419281819512683, -3.144492597613691e-8 ], [ 0.004601714707887515, -3.1444925992161905e-8, 0.05465189821196704 ] ], [ [ 0, 0.004601714707887518, 0 ], [ 0.004601714707887515, -3.1444925988862904e-8, 0.054651898211967045 ], [ 0, 0.054651898211967045, 0 ] ] ] } },{ "nsites": 10, "MP_id": "mp-3731", "formula": "LiNbO3", "crystal_system": "trigonal", "point_group": "3m", "space_group": "R3c", "space_group_number": 161, "input_params": { "structure": "# generated using pymatgen\ndata_LiNbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.48537815\n_cell_length_b 5.48537815\n_cell_length_c 5.48537815\n_cell_angle_alpha 55.87631275\n_cell_angle_beta 55.87631275\n_cell_angle_gamma 55.87631275\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiNbO3\n_chemical_formula_sum 'Li2 Nb2 O6'\n_cell_volume 105.55325044\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.71900000 0.71900000 0.71900000 1\n Li Li1 1 0.21900000 0.21900000 0.21900000 1\n Nb Nb2 1 0.00000000 0.00000000 0.00000000 1\n Nb Nb3 1 0.50000000 0.50000000 0.50000000 1\n O O4 1 0.88760000 0.64129000 0.27851000 1\n O O5 1 0.27851000 0.88760000 0.64129000 1\n O O6 1 0.64129000 0.27851000 0.88760000 1\n O O7 1 0.14129000 0.38760000 0.77851000 1\n O O8 1 0.77851000 0.14129000 0.38760000 1\n O O9 1 0.38760000 0.77851000 0.14129000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 6 ], "pseudopotential_md5": [ "95920038c34b571d4602d3c8edc376fd", "25c7cdfeba6cdcb245218a1c435aa626", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 5.422518383949489, 0, 0 ], [ 0, 5.422518383856089, 2.507043391427071e-16 ], [ 0, 0, 5.220669294518925 ] ], "dte": [ [ [ 0, -1.723474444337476, 8.656077535473038 ], [ -1.7234744443374759, 0, 0 ], [ 8.656077535473042, 0, 0 ] ], [ [ -1.723474444337476, 0, 0 ], [ 0, 1.7234744443010777, 8.656077535290233 ], [ 0, 8.656077535290228, 0 ] ], [ [ 8.656077535473042, 0, 0 ], [ 0, 8.656077535290228, -2.9252541454778336e-15 ], [ 0, 0, 28.193538673425998 ] ] ] } },{ "nsites": 9, "MP_id": "mp-6870", "formula": "KBe2BO3F2", "crystal_system": "trigonal", "point_group": "32", "space_group": "R32", "space_group_number": 155, "input_params": { "structure": "# generated using pymatgen\ndata_KBe2BO3F2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42610000\n_cell_length_b 4.42610000\n_cell_length_c 6.75584085\n_cell_angle_alpha 70.87829745\n_cell_angle_beta 70.87829745\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KBe2BO3F2\n_chemical_formula_sum 'K1 Be2 B1 O3 F2'\n_cell_volume 106.10210671\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.50000000 0.50000000 0.50000000 1\n Be Be1 1 0.80241667 0.80241667 0.59274999 1\n Be Be2 1 0.19758333 0.19758333 0.40725001 1\n F F3 1 0.72171667 0.72171667 0.83484999 1\n F F4 1 0.27828333 0.27828333 0.16515001 1\n K K5 1 1.00000000 1.00000000 0.00000000 1\n O O6 1 0.50000000 0.80955000 0.50000000 1\n O O7 1 0.19045000 0.50000000 0.50000000 1\n O O8 1 0.80955000 0.19045000 0.50000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 8, 8, 5 ], "pseudopotential_md5": [ "a56ac0da7a5d90a8a4b533ffd7c59980", "71eb38186aae5de00092c739eca2551f", "82c09b18983741da05a8b805736f3791", "eda19c81798c3b8849a5539ee0299160", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.320824855863849, -1.329878928233398e-16, 0 ], [ -3.624683898630317e-16, 2.3208248558877123, 2.9933105574688167e-12 ], [ 0, 2.9932722966918845e-12, 2.06127528314836 ] ], "dte": [ [ [ -0.6781763383202795, 4.4886174150113337e-13, 5.492034790176661e-13 ], [ 4.4886174150113337e-13, 0.6781763383333094, 4.756241646803894e-13 ], [ 5.492034850961152e-13, 4.756241699444808e-13, 0 ] ], [ [ 4.4888798231950703e-13, 0.6781763383333094, 4.756241646803894e-13 ], [ 0.6781763383333096, 0, 0 ], [ 4.756241699444806e-13, 0, 0 ] ], [ [ 5.492034790176661e-13, 4.756241646803894e-13, 0 ], [ 4.756241646803894e-13, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 10, "MP_id": "mp-4514", "formula": "NaNbO3", "crystal_system": "trigonal", "point_group": "3m", "space_group": "R3c", "space_group_number": 161, "input_params": { "structure": "# generated using pymatgen\ndata_NaNbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.56469960\n_cell_length_b 5.56469960\n_cell_length_c 5.56469960\n_cell_angle_alpha 59.11000001\n_cell_angle_beta 59.11000001\n_cell_angle_gamma 59.11000001\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaNbO3\n_chemical_formula_sum 'Na2 Nb2 O6'\n_cell_volume 119.37365817\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.27200000 0.27200000 0.27200000 1\n Na Na1 1 0.77200000 0.77200000 0.77200000 1\n Nb Nb2 1 0.01650000 0.01650000 0.01650000 1\n Nb Nb3 1 0.51650000 0.51650000 0.51650000 1\n O O4 1 0.80200000 0.26000000 0.67800000 1\n O O5 1 0.67800000 0.80200000 0.26000000 1\n O O6 1 0.26000000 0.67800000 0.80200000 1\n O O7 1 0.30200000 0.17800000 0.76000000 1\n O O8 1 0.17800000 0.76000000 0.30200000 1\n O O9 1 0.76000000 0.30200000 0.17800000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 7 ], "pseudopotential_md5": [ "46c0edc0dbb85158a81fb84cd55fe3e3", "25c7cdfeba6cdcb245218a1c435aa626", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.5891587814848815, 0, 0 ], [ 0, 4.589158781570866, -1.108396035668789e-16 ], [ 0, 0, 3.975459278239123 ] ], "dte": [ [ [ 0, 4.0610355503713045, -8.85001183175612 ], [ 4.0610355503713045, 0, 0 ], [ -8.85001183175612, 0, 0 ] ], [ [ 4.0610355503713045, 0, 0 ], [ 0, -4.061035550468593, -8.85001183196814 ], [ 0, -8.85001183196814, 6.466461867510204e-16 ] ], [ [ -8.85001183175612, 0, 0 ], [ 0, -8.85001183196814, -2.5865847470040817e-15 ], [ 0, 0, -13.537344257124778 ] ] ] } },{ "nsites": 10, "MP_id": "mp-983357", "formula": "H3F2", "crystal_system": "triclinic", "point_group": "1", "space_group": "P1", "space_group_number": 1, "input_params": { "structure": "# generated using pymatgen\ndata_H3F2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21532413\n_cell_length_b 4.24661302\n_cell_length_c 4.52055554\n_cell_angle_alpha 69.92280101\n_cell_angle_beta 70.61337410\n_cell_angle_gamma 66.97391614\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H3F2\n_chemical_formula_sum 'H6 F4'\n_cell_volume 68.09534384\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.76939900 0.31201400 0.21131300 1\n H H1 1 0.75355100 0.79566000 0.25524800 1\n H H2 1 0.27320800 0.70900900 0.43601500 1\n H H3 1 0.30083100 0.72463800 0.58263200 1\n H H4 1 0.20347600 0.24517000 0.74210600 1\n H H5 1 0.68934900 0.22771900 0.78379800 1\n F F6 1 0.77473200 0.55779400 0.09367400 1\n F F7 1 0.76285600 0.96674300 0.35871900 1\n F F8 1 0.02686800 0.24995000 0.63313200 1\n F F9 1 0.44574100 0.21129700 0.90335500 1\n", "ecut": 38, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 6 ], "pseudopotential_md5": [ "0fc3e6344aabf33cd3c7209e54d0eebd", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 2.1276695699569093, 0.08578493607146137, 0.026080485286598117 ], [ 0.08578493607146122, 2.0477113033553245, 0.011387789597797803 ], [ 0.02608048528659812, 0.011387789597797904, 1.9692352590031532 ] ], "dte": [ [ [ 0.1840097922860629, 0.027359620726523162, 0.00030244812797587147 ], [ 0.027359620726523145, -0.18234947753926886, 0.003610190378139003 ], [ 0.0003024481279758759, 0.003610190378139003, 0.0610028778396805 ] ], [ [ 0.0273596207265232, -0.18234947753926886, 0.00361019037813899 ], [ -0.18234947753926886, -0.09278680986572717, -0.020899132740309804 ], [ 0.003610190378138987, -0.020899132740309804, -0.12480077503973472 ] ], [ [ 0.0003024481279758767, 0.0036101903781389894, 0.061002877839680524 ], [ 0.003610190378138991, -0.0208991327403098, -0.12480077503973472 ], [ 0.061002877839680524, -0.12480077503973472, -0.00905130058281058 ] ] ] } },{ "nsites": 9, "MP_id": "mp-7000", "formula": "SiO2", "crystal_system": "trigonal", "point_group": "32", "space_group": "P3_121", "space_group_number": 152, "input_params": { "structure": "# generated using pymatgen\ndata_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.91440000\n_cell_length_b 4.91440000\n_cell_length_c 5.40650000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si3 O6'\n_cell_volume 113.08053208\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.53046000 0.53046000 0.00000000 1\n Si Si1 1 0.00000000 0.46954000 0.66666667 1\n Si Si2 1 0.46954000 0.00000000 0.33333333 1\n O O3 1 0.26744000 0.41300000 0.78563000 1\n O O4 1 0.58700000 0.85444000 0.11896333 1\n O O5 1 0.14556000 0.73256000 0.45229667 1\n O O6 1 0.41300000 0.26744000 0.21437000 1\n O O7 1 0.73256000 0.14556000 0.54770333 1\n O O8 1 0.85444000 0.58700000 0.88103667 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 7, 7, 7 ], "pseudopotential_md5": [ "c43b6e679740ef26375b1564b7e28ec5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.4629676377508107, 0, -8.184468504533102e-27 ], [ 0, 2.4629676377458254, 1.417591528277445e-26 ], [ 2.7281561681777006e-27, -4.7253050942581505e-27, 2.493383317950961 ] ], "dte": [ [ [ 0.4131263937952281, 0, -2.0014666647191184e-10 ], [ 0, -0.4131263937938204, 1.7333209764715152e-10 ], [ -2.001466663639408e-10, 1.7333209755364584e-10, 0 ] ], [ [ 0, -0.4131263937938204, 1.7333209764715152e-10 ], [ -0.4131263937938204, 0, 0 ], [ 1.7333209755364586e-10, 0, 0 ] ], [ [ -2.0014666647191184e-10, 1.7333209764715152e-10, 0 ], [ 1.7333209764715152e-10, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 9, "MP_id": "mp-553342", "formula": "CsBe2BO3F2", "crystal_system": "monoclinic", "point_group": "2", "space_group": "C2", "space_group_number": 5, "input_params": { "structure": "# generated using pymatgen\ndata_CsBe2BO3F2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44353267\n_cell_length_b 4.44353267\n_cell_length_c 7.54400000\n_cell_angle_alpha 73.02951574\n_cell_angle_beta 73.02951574\n_cell_angle_gamma 60.03673369\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsBe2BO3F2\n_chemical_formula_sum 'Cs1 Be2 B1 O3 F2'\n_cell_volume 121.49444955\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.48400000 0.51600000 0.50000000 1\n Be Be1 1 0.79700000 0.81900000 0.58200000 1\n Be Be2 1 0.18100000 0.20300000 0.41800000 1\n Cs Cs3 1 0.00000000 0.00000000 0.00000000 1\n F F4 1 0.24000000 0.29400000 0.20400000 1\n F F5 1 0.70600000 0.76000000 0.79600000 1\n O O6 1 0.50700000 0.18500000 0.49900000 1\n O O7 1 0.19700000 0.80300000 0.50000000 1\n O O8 1 0.81500000 0.49300000 0.50100000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 8, 8, 5 ], "pseudopotential_md5": [ "a56ac0da7a5d90a8a4b533ffd7c59980", "71eb38186aae5de00092c739eca2551f", "b11fa3629c17689e64a0be5b0bb44663", "82c09b18983741da05a8b805736f3791", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.4174388682447154, -2.220446049250313e-16, 0.002912268542658867 ], [ -8.70532487968696e-16, 2.4224136103720832, -4.9283172956942353e-17 ], [ 0.0029122685426589134, -2.7755575615628914e-17, 2.2288208682502373 ] ], "dte": [ [ [ 3.1308770550384917e-14, 0.6605920277976999, -2.9117284806428386e-14 ], [ 0.6605920277977002, -3.4775840549519884e-15, 0.10184106606266838 ], [ -2.908750238078253e-14, 0.10184106606266838, 0 ] ], [ [ 0.6605920277976999, -3.4944712757800177e-15, 0.10184106606266838 ], [ -3.4547613749188817e-15, -0.45142825261150793, 9.718998235763175e-15 ], [ 0.10184106606266838, 9.714034498155533e-15, -0.029055018830930937 ] ], [ [ -2.910573542283151e-14, 0.10184106606266838, 0 ], [ 0.10184106606266835, 9.712514989913903e-15, -0.029055018830930937 ], [ 0, -0.029055018830930937, 0 ] ] ] } },{ "nsites": 10, "MP_id": "mp-4497", "formula": "Si2N2O", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Cmc2_1", "space_group_number": 36, "input_params": { "structure": "# generated using pymatgen\ndata_Si2N2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.84230000\n_cell_length_b 5.21168108\n_cell_length_c 5.21168108\n_cell_angle_alpha 63.64461844\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si2N2O\n_chemical_formula_sum 'Si4 N4 O2'\n_cell_volume 117.85373577\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n N N0 1 0.61620000 0.90665000 0.65855000 1\n N N1 1 0.11620000 0.09335000 0.34145000 1\n N N2 1 0.11620000 0.65855000 0.90665000 1\n N N3 1 0.61620000 0.34145000 0.09335000 1\n O O4 1 0.21910000 0.21300000 0.78700000 1\n O O5 1 0.71910000 0.78700000 0.21300000 1\n Si Si6 1 0.27061000 0.97502000 0.67184000 1\n Si Si7 1 0.77061000 0.02498000 0.32816000 1\n Si Si8 1 0.77061000 0.67184000 0.97502000 1\n Si Si9 1 0.27061000 0.32816000 0.02498000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 7 ], "pseudopotential_md5": [ "e138216fe41ba3e27e637b05d9f4fd1d", "6a67bb186574a0a5520a65058db4c223", "c43b6e679740ef26375b1564b7e28ec5" ] }, "dte_output": { "eps_inf": [ [ 3.1274980890880237, 0, 0 ], [ 0, 3.3916159198401155, 0 ], [ 0, 0, 3.5277821704022547 ] ], "dte": [ [ [ 0, 0, 0.5484059437428841 ], [ 0, 0, 0 ], [ 0.5484059437428842, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 1.0511136090434086 ], [ 0, 1.0511136090434086, 0 ] ], [ [ 0.5484059437428841, 0, 0 ], [ 0, 1.0511136090434086, 0 ], [ 0, 0, -0.5826378713122774 ] ] ] } },{ "nsites": 12, "MP_id": "mp-16577", "formula": "Li2CaHfF8", "crystal_system": "tetragonal", "point_group": "-4", "space_group": "I-4", "space_group_number": 82, "input_params": { "structure": "# generated using pymatgen\ndata_Li2CaHfF8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.10630000\n_cell_length_b 5.10630000\n_cell_length_c 6.38200624\n_cell_angle_alpha 113.58158249\n_cell_angle_beta 113.58158249\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2CaHfF8\n_chemical_formula_sum 'Li2 Ca1 Hf1 F8'\n_cell_volume 137.21339488\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.00000000 0.00000000 0.00000000 1\n F F1 1 0.63360000 0.60900000 0.64080000 1\n F F2 1 0.55700000 0.12250000 0.82040000 1\n F F3 1 0.39100000 0.99280000 0.35920000 1\n F F4 1 0.96820000 0.36640000 0.35920000 1\n F F5 1 0.00720000 0.03180000 0.64080000 1\n F F6 1 0.87750000 0.73660000 0.17960000 1\n F F7 1 0.26340000 0.69790000 0.82040000 1\n F F8 1 0.30210000 0.44300000 0.17960000 1\n Hf Hf9 1 0.25000000 0.75000000 0.50000000 1\n Li Li10 1 0.75000000 0.25000000 0.50000000 1\n Li Li11 1 0.50000000 0.50000000 0.00000000 1\n", "ecut": 38, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 4, 4, 3 ], "pseudopotential_md5": [ "50b0346df8142885c905516f5c91f0f7", "82c09b18983741da05a8b805736f3791", "265c8be12185883798f1f720570796cc", "95920038c34b571d4602d3c8edc376fd" ] }, "dte_output": { "eps_inf": [ [ 2.334803389507209, 3.564187165758883e-23, -7.088775663552684e-12 ], [ 3.564187165758883e-23, 2.334803389507209, -7.088775663552684e-12 ], [ -7.0887740122316245e-12, -7.0887740122316245e-12, 2.409911548419835 ] ], "dte": [ [ [ 0.0026995725817933035, -0.001153780036527819, -0.22520990023275325 ], [ -0.001153780036527828, 0.0011624859612842167, 0.06810607164355412 ], [ -0.22520990023275325, 0.06810607164355409, 0.006680437763681893 ] ], [ [ -0.0011537800365278455, 0.0011624859612842083, 0.06810607164355412 ], [ 0.0011624859612842215, -0.0026995725817933035, 0.22520990023275325 ], [ 0.06810607164355409, 0.22520990023275325, -0.006680437763681893 ] ], [ [ -0.22520990023275322, 0.06810607164355409, 0.006680437763681893 ], [ 0.06810607164355409, 0.22520990023275322, -0.006680437763681893 ], [ 0.006680437763681893, -0.006680437763681893, 0 ] ] ] } },{ "nsites": 12, "MP_id": "mp-29515", "formula": "PH2F3", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Cmc2_1", "space_group_number": 36, "input_params": { "structure": "# generated using pymatgen\ndata_PH2F3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.96891135\n_cell_length_b 4.96891135\n_cell_length_c 6.15000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 109.26779612\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PH2F3\n_chemical_formula_sum 'P2 H4 F6'\n_cell_volume 143.33868976\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n F F0 1 0.34990000 0.65010000 0.98810000 1\n F F1 1 0.27600000 0.72400000 0.50960000 1\n F F2 1 0.87499000 0.12501000 0.70130000 1\n F F3 1 0.12501000 0.87499000 0.20130000 1\n F F4 1 0.72400000 0.27600000 0.00960000 1\n F F5 1 0.65010000 0.34990000 0.48810000 1\n H H6 1 0.20400000 0.43180000 0.26700000 1\n H H7 1 0.79600000 0.56820000 0.76700000 1\n H H8 1 0.56820000 0.79600000 0.26700000 1\n H H9 1 0.43180000 0.20400000 0.76700000 1\n P P10 1 0.31257000 0.68743000 0.25000000 1\n P P11 1 0.68743000 0.31257000 0.75000000 1\n", "ecut": 38, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 5 ], "pseudopotential_md5": [ "82c09b18983741da05a8b805736f3791", "0fc3e6344aabf33cd3c7209e54d0eebd", "8f0c7b8a958a80a8fb54c5edbccaafb8" ] }, "dte_output": { "eps_inf": [ [ 1.8021973522204346, 0, -1.049378676411638e-30 ], [ 0, 1.8800435375910842, 0 ], [ -1.049378676411638e-30, 0, 2.027842687085761 ] ], "dte": [ [ [ 0, 0, 0.1659704799343756 ], [ 0, 0, 0 ], [ 0.16597047993437564, -2.5243703680714338e-17, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -0.19351226633765078 ], [ 0, -0.19351226633765078, 0 ] ], [ [ 0.16597047993437564, -2.334625326985977e-17, 0 ], [ 0, -0.19351226633765078, 0 ], [ 0, 0, -0.0873450188181808 ] ] ] } },{ "nsites": 12, "MP_id": "mp-5853", "formula": "LiSi2N3", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Cmc2_1", "space_group_number": 36, "input_params": { "structure": "# generated using pymatgen\ndata_LiSi2N3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77980000\n_cell_length_b 5.29640000\n_cell_length_c 5.31714010\n_cell_angle_alpha 119.87105247\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiSi2N3\n_chemical_formula_sum 'Li2 Si4 N6'\n_cell_volume 116.72451480\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.00000000 0.34060000 0.00000000 1\n Li Li1 1 0.50000000 0.65940000 0.00000000 1\n N N2 1 0.37410000 0.06030000 0.39780000 1\n N N3 1 0.87410000 0.93970000 0.60220000 1\n N N4 1 0.93530000 0.72630000 0.00000000 1\n N N5 1 0.43530000 0.27370000 0.00000000 1\n N N6 1 0.37410000 0.66250000 0.60220000 1\n N N7 1 0.87410000 0.33750000 0.39780000 1\n Si Si8 1 0.01339000 0.00283000 0.33202000 1\n Si Si9 1 0.51339000 0.99717000 0.66798000 1\n Si Si10 1 0.51339000 0.32919000 0.33202000 1\n Si Si11 1 0.01339000 0.67081000 0.66798000 1\n", "ecut": 42, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 6, 6 ], "pseudopotential_md5": [ "95920038c34b571d4602d3c8edc376fd", "e138216fe41ba3e27e637b05d9f4fd1d", "c43b6e679740ef26375b1564b7e28ec5" ] }, "dte_output": { "eps_inf": [ [ 4.319734767438684, 0, 0 ], [ 0, 4.132656197029256, 0 ], [ 0, 0, 4.313910006778548 ] ], "dte": [ [ [ 0, 0, 1.5803037108318265 ], [ 0, 0, 0.000015132062916062719 ], [ 1.5803037108318265, 0.000015132062916039993, 0 ] ], [ [ 0, 0, 0.000015132062916019435 ], [ 0, 0, 0.6394236195702365 ], [ 0.000015132062916019435, 0.6394236195702369, 0 ] ], [ [ 1.5803037108318267, 0.000015132062916039993, 0 ], [ 0.00001513206291606717, 0.6394236195702369, 0 ], [ 0, 0, -0.5703073965695311 ] ] ] } },{ "nsites": 11, "MP_id": "mp-552663", "formula": "LiScAs2O7", "crystal_system": "monoclinic", "point_group": "2", "space_group": "C2", "space_group_number": 5, "input_params": { "structure": "# generated using pymatgen\ndata_LiScAs2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.84499978\n_cell_length_b 5.45204372\n_cell_length_c 5.45204372\n_cell_angle_alpha 102.97252096\n_cell_angle_beta 98.51148041\n_cell_angle_gamma 98.51148041\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiScAs2O7\n_chemical_formula_sum 'Li1 Sc1 As2 O7'\n_cell_volume 136.31905993\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.09065000 0.74752000 0.82126000 1\n As As1 1 0.90935000 0.17874000 0.25248000 1\n Li Li2 1 0.50000000 0.24850000 0.75150000 1\n O O3 1 0.78090000 0.56030000 0.66670000 1\n O O4 1 0.25010000 0.61610000 0.03390000 1\n O O5 1 0.00000000 0.03290000 0.96710000 1\n O O6 1 0.68870000 0.35380000 0.14200000 1\n O O7 1 0.31130000 0.85800000 0.64620000 1\n O O8 1 0.21910000 0.33330000 0.43970000 1\n O O9 1 0.74990000 0.96610000 0.38390000 1\n Sc Sc10 1 0.50000000 0.62909000 0.37091000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 6, 6 ], "pseudopotential_md5": [ "b7c975bd6799af77a50e149053ff0ea6", "95920038c34b571d4602d3c8edc376fd", "6a67bb186574a0a5520a65058db4c223", "9c47eb5faa5d309169e03345c127c607" ] }, "dte_output": { "eps_inf": [ [ 3.3957839395223655, 0, -0.011046794630537803 ], [ 0, 3.35107827829813, 0 ], [ -0.011046794630537704, 0, 3.440535625295927 ] ], "dte": [ [ [ -5.947183391917919e-12, -0.5323990534917832, 8.101320884970026e-12 ], [ -0.5323990534917828, 3.130022013694483e-12, -0.7770201728089595 ], [ 8.10139166791923e-12, -0.7770201728089595, 0 ] ], [ [ -0.5323990534917828, 3.1300927966436844e-12, -0.7770201728089595 ], [ 3.1301635795928865e-12, -1.8272022640682564, -1.279146988201684e-11 ], [ -0.7770201728089595, -1.279146988201684e-11, 0.5809002201398332 ] ], [ [ 8.101412986607483e-12, -0.7770201728089595, 0 ], [ -0.7770201728089595, -1.2791491158096815e-11, 0.5809002201398332 ], [ 0, 0.5809002201398332, 0 ] ] ] } },{ "nsites": 12, "MP_id": "mp-556605", "formula": "ZrO2", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pca2_1", "space_group_number": 29, "input_params": { "structure": "# generated using pymatgen\ndata_ZrO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.26000000\n_cell_length_b 5.06800000\n_cell_length_c 5.07700000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrO2\n_chemical_formula_sum 'Zr4 O8'\n_cell_volume 135.34104136\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.03000000 0.73300000 0.75000000 1\n Zr Zr1 1 0.53000000 0.26700000 0.75000000 1\n Zr Zr2 1 0.97000000 0.26700000 0.25000000 1\n Zr Zr3 1 0.47000000 0.73300000 0.25000000 1\n O O4 1 0.22900000 0.46300000 0.50000000 1\n O O5 1 0.36100000 0.93200000 0.60600000 1\n O O6 1 0.86100000 0.06800000 0.60600000 1\n O O7 1 0.72900000 0.53700000 0.50000000 1\n O O8 1 0.13900000 0.93200000 0.10600000 1\n O O9 1 0.77100000 0.53700000 0.00000000 1\n O O10 1 0.63900000 0.06800000 0.10600000 1\n O O11 1 0.27100000 0.46300000 0.00000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 6, 6 ], "pseudopotential_md5": [ "aece4acc710b39967ea1c5290a46b496", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 5.366800521157767, 0, 0 ], [ 0, 5.676935395467261, 0 ], [ 0, 0, 5.414275877523049 ] ], "dte": [ [ [ 0, 0, -7.073290701501642 ], [ 0, 0, 0 ], [ -7.073290701501642, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -3.906623526586126 ], [ 0, -3.906623526586127, 0 ] ], [ [ -7.073290701501644, 0, 0 ], [ 0, -3.906623526586127, 0 ], [ 0, 0, 11.091187848644878 ] ] ] } },{ "nsites": 12, "MP_id": "mp-555251", "formula": "SiO2", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Ima2", "space_group_number": 46, "input_params": { "structure": "# generated using pymatgen\ndata_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.95649943\n_cell_length_b 6.93329183\n_cell_length_c 6.93329183\n_cell_angle_alpha 70.04393410\n_cell_angle_beta 69.05681651\n_cell_angle_gamma 69.05681651\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si4 O8'\n_cell_volume 201.49622986\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O0 1 0.76410000 0.11126000 0.73008000 1\n O O1 1 0.09431000 0.00000000 0.00000000 1\n O O2 1 0.26410000 0.23008000 0.61126000 1\n O O3 1 0.60544000 0.88874000 0.26992000 1\n O O4 1 0.29157000 0.82547000 0.67453000 1\n O O5 1 0.79157000 0.17453000 0.32547000 1\n O O6 1 0.59431000 0.50000000 0.50000000 1\n O O7 1 0.10544000 0.76992000 0.38874000 1\n Si Si8 1 0.60183000 0.25477000 0.54157000 1\n Si Si9 1 0.39817000 0.74523000 0.45843000 1\n Si Si10 1 0.89817000 0.95843000 0.24523000 1\n Si Si11 1 0.10183000 0.04157000 0.75477000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 8, 6, 6 ], "pseudopotential_md5": [ "6a67bb186574a0a5520a65058db4c223", "c43b6e679740ef26375b1564b7e28ec5" ] }, "dte_output": { "eps_inf": [ [ 2.075361293579824, 0, 0 ], [ 0, 2.0149339501176367, 0 ], [ -1.772366928074413e-17, -1.3804755963263053e-17, 2.1126811757439583 ] ], "dte": [ [ [ 0, 0, -0.21268000173078339 ], [ 0, 0, 0 ], [ -0.21268000173078339, 0, 0.00015515526612179385 ] ], [ [ 0, 0, 0 ], [ 0, 0, -0.35034032408232546 ], [ 0, -0.35034032408232546, 0 ] ], [ [ -0.21268000173078339, 0, 0.0001551552661218471 ], [ 0, -0.35034032408232546, 0 ], [ 0.00015515526612175135, 0, 0.34334843552522165 ] ] ] } },{ "nsites": 12, "MP_id": "mp-8377", "formula": "TeO2", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_TeO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35100000\n_cell_length_b 4.89800000\n_cell_length_c 8.57600000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TeO2\n_chemical_formula_sum 'Te4 O8'\n_cell_volume 182.76483405\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.36420000 0.03040000 0.60160000 1\n Te Te1 1 0.86420000 0.46960000 0.39840000 1\n Te Te2 1 0.63580000 0.53040000 0.89840000 1\n Te Te3 1 0.13580000 0.96960000 0.10160000 1\n O O4 1 0.77300000 0.14500000 0.53600000 1\n O O5 1 0.27300000 0.35500000 0.46400000 1\n O O6 1 0.22700000 0.64500000 0.96400000 1\n O O7 1 0.72700000 0.85500000 0.03600000 1\n O O8 1 0.17300000 0.75900000 0.28100000 1\n O O9 1 0.67300000 0.74100000 0.71900000 1\n O O10 1 0.82700000 0.25900000 0.21900000 1\n O O11 1 0.32700000 0.24100000 0.78100000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 8, 7, 4 ], "pseudopotential_md5": [ "9bb5366eae1a3c4e0525d0dc9941a6c5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 5.312814291853512, 0, 0 ], [ 0, 4.926657685971222, 0 ], [ 0, 0, 5.5401950292643205 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -1.519921738065839 ], [ 0, -1.519921738065839, 0 ] ], [ [ 0, 0, -1.519921738065839 ], [ 0, 0, 0 ], [ -1.519921738065839, 0, 0 ] ], [ [ 0, -1.519921738065839, 0 ], [ -1.519921738065839, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 10, "MP_id": "mp-539", "formula": "Ga2S3", "crystal_system": "monoclinic", "point_group": "m", "space_group": "Cc", "space_group_number": 9, "input_params": { "structure": "# generated using pymatgen\ndata_Ga2S3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.41100000\n_cell_length_b 6.42651774\n_cell_length_c 7.03800000\n_cell_angle_alpha 116.69517829\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.92015638\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga2S3\n_chemical_formula_sum 'Ga4 S6'\n_cell_volume 214.92626314\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.13900000 0.40800000 0.62000000 1\n Ga Ga1 1 0.26900000 0.40800000 0.12000000 1\n Ga Ga2 1 0.44300000 0.08600000 0.63000000 1\n Ga Ga3 1 0.64300000 0.08600000 0.13000000 1\n S S4 1 0.42900000 0.67800000 0.50400000 1\n S S5 1 0.24900000 0.67800000 0.00400000 1\n S S6 1 0.75700000 0.35400000 0.51200000 1\n S S7 1 0.59700000 0.35400000 0.01200000 1\n S S8 1 0.91700000 0.99600000 0.98300000 1\n S S9 1 0.07900000 0.99600000 0.48300000 1\n", "ecut": 40, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 6 ], "pseudopotential_md5": [ "e392652e1bbb8ec72d6cb1a4f1fca02a", "d04d977d2ded0820968bcc89f46eb36a" ] }, "dte_output": { "eps_inf": [ [ 6.2929378511060134, -2.474953575415384e-11, -0.1362994128281227 ], [ -2.4750237165556393e-11, 6.413567835714907, -1.5284504671246317e-11 ], [ -0.13629941282812252, -1.5284218335409605e-11, 6.533507574790119 ] ], "dte": [ [ [ -2.309552084767891, -0.014080459965656999, 11.80132289115123 ], [ -0.014080459965655427, -2.7771619738703617, -0.0044632941942467546 ], [ 11.801322891151228, -0.0044632941942454405, -4.262440603149582 ] ], [ [ -0.014080459965655616, -2.7771619738703595, -0.004463294194244524 ], [ -2.7771619738703586, -0.003210632533154654, 8.484499014741152 ], [ -0.004463294194245241, 8.484499014741152, 0.0070353735768148235 ] ], [ [ 11.801322891151228, -0.004463294194245441, -4.262440603149584 ], [ -0.004463294194246578, 8.484499014741152, 0.007035373576815266 ], [ -4.2624406031495825, 0.007035373576814149, -30.546271788435526 ] ] ] } },{ "nsites": 10, "MP_id": "mp-11674", "formula": "Al2Se3", "crystal_system": "monoclinic", "point_group": "m", "space_group": "Cc", "space_group_number": 9, "input_params": { "structure": "# generated using pymatgen\ndata_Al2Se3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.73000000\n_cell_length_b 6.74009087\n_cell_length_c 7.32000000\n_cell_angle_alpha 116.58685919\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.95048729\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2Se3\n_chemical_formula_sum 'Al4 Se6'\n_cell_volume 246.34754683\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.62490000 0.08320000 0.12500000 1\n Al Al1 1 0.45830000 0.08320000 0.62500000 1\n Al Al2 1 0.29160000 0.41660000 0.12500000 1\n Al Al3 1 0.12500000 0.41660000 0.62500000 1\n Se Se4 1 0.91670000 0.00000000 0.00000000 1\n Se Se5 1 0.08330000 0.00000000 0.50000000 1\n Se Se6 1 0.58340000 0.33340000 0.00000000 1\n Se Se7 1 0.75000000 0.33340000 0.50000000 1\n Se Se8 1 0.25000000 0.66660000 1.00000000 1\n Se Se9 1 0.41660000 0.66660000 0.50000000 1\n", "ecut": 43, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 6 ], "pseudopotential_md5": [ "78862c5e78a128cf554d81281cb3e435", "fa0729850e676065240795e36d739da6" ] }, "dte_output": { "eps_inf": [ [ 6.111166972641842, -2.2740476168792156e-11, -0.15222278767343864 ], [ -2.2739709383486455e-11, 6.235210165943617, -1.3874682164196965e-11 ], [ -0.152222787673439, -1.3874235094135656e-11, 6.328775327659081 ] ], "dte": [ [ [ 0.5499060050276966, -0.014836512220162676, 8.515269127506002 ], [ -0.014836512220165547, 0.5412425025082132, -0.002089110053342447 ], [ 8.515269127506004, -0.002089110053343691, -1.6797574850663899 ] ], [ [ -0.014836512220164935, 0.5412425025082132, -0.002089110053343716 ], [ 0.5412425025082137, 0.0051466266386767335, 1.6680022628305156 ], [ -0.0020891100533443428, 1.6680022628305164, 0.006299151933644688 ] ], [ [ 8.515269127506002, -0.0020891100533436905, -1.6797574850663906 ], [ -0.002089110053343909, 1.6680022628305156, 0.006299151933644556 ], [ -1.6797574850663919, 0.0062991519336457425, -9.781309128204713 ] ] ] } },{ "nsites": 12, "MP_id": "mp-7457", "formula": "SnF2", "crystal_system": "tetragonal", "point_group": "422", "space_group": "P4_12_12", "space_group_number": 92, "input_params": { "structure": "# generated using pymatgen\ndata_SnF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.07330000\n_cell_length_b 5.07330000\n_cell_length_c 8.49100000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnF2\n_chemical_formula_sum 'Sn4 F8'\n_cell_volume 218.54452421\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.98900000 0.98900000 0.50000000 1\n Sn Sn1 1 0.51100000 0.48900000 0.75000000 1\n Sn Sn2 1 0.48900000 0.51100000 0.25000000 1\n Sn Sn3 1 0.01100000 0.01100000 0.00000000 1\n F F4 1 0.69500000 0.89800000 0.32900000 1\n F F5 1 0.30500000 0.10200000 0.82900000 1\n F F6 1 0.89800000 0.69500000 0.67100000 1\n F F7 1 0.39800000 0.80500000 0.07900000 1\n F F8 1 0.10200000 0.30500000 0.17100000 1\n F F9 1 0.19500000 0.60200000 0.42100000 1\n F F10 1 0.80500000 0.39800000 0.92100000 1\n F F11 1 0.60200000 0.19500000 0.57900000 1\n", "ecut": 38, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 4 ], "pseudopotential_md5": [ "f84a115f23f9b72bbf9f1e82f94244d9", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 3.4703555436558315, 0, 0 ], [ 0, 3.4703555436558315, 0 ], [ 0, 0, 3.4871437599930672 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 3.265358741907818e-11 ], [ 0, 3.265358271196449e-11, 0 ] ], [ [ 0, 0, 3.265358741907818e-11 ], [ 0, 0, 0 ], [ 3.265358271196449e-11, 0, 0 ] ], [ [ 0, 3.265358741907818e-11, 0 ], [ 3.265358741907818e-11, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 12, "MP_id": "mp-7595", "formula": "GeF2", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_GeF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.68200000\n_cell_length_b 5.15800000\n_cell_length_c 8.31200000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeF2\n_chemical_formula_sum 'Ge4 F8'\n_cell_volume 200.73277187\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.26600000 0.99170000 0.63110000 1\n Ge Ge1 1 0.76600000 0.50830000 0.36890000 1\n Ge Ge2 1 0.73400000 0.49170000 0.86890000 1\n Ge Ge3 1 0.23400000 0.00830000 0.13110000 1\n F F4 1 0.43280000 0.75380000 0.77920000 1\n F F5 1 0.93280000 0.74620000 0.22080000 1\n F F6 1 0.56720000 0.25380000 0.72080000 1\n F F7 1 0.06720000 0.24620000 0.27920000 1\n F F8 1 0.97150000 0.08250000 0.98170000 1\n F F9 1 0.47150000 0.41750000 0.01830000 1\n F F10 1 0.02850000 0.58250000 0.51830000 1\n F F11 1 0.52850000 0.91750000 0.48170000 1\n", "ecut": 41, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 8, 7, 4 ], "pseudopotential_md5": [ "c6b0962d933b720a5ffb128db228a418", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 2.8857202924918472, 0, 0 ], [ 0, 3.122044169406072, 0 ], [ 0, 0, 2.9996055063686087 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -0.31845512952809085 ], [ 0, -0.31845512952809085, 0 ] ], [ [ 0, 0, -0.31845512952809096 ], [ 0, 0, 0 ], [ -0.31845512952809085, 0, 0 ] ], [ [ 0, -0.31845512952809085, 0 ], [ -0.31845512952809085, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 14, "MP_id": "mp-21892", "formula": "Al2PbO4", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Ama2", "space_group_number": 40, "input_params": { "structure": "# generated using pymatgen\ndata_Al2PbO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.07000000\n_cell_length_b 5.26715426\n_cell_length_c 8.45800000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 118.76933205\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2PbO4\n_chemical_formula_sum 'Al4 Pb2 O8'\n_cell_volume 197.98647102\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.36100000 0.65660000 0.44590000 1\n Al Al1 1 0.70440000 0.34340000 0.55410000 1\n Al Al2 1 0.36100000 0.65660000 0.05410000 1\n Al Al3 1 0.70440000 0.34340000 0.94590000 1\n O O4 1 0.46780000 0.63020000 0.25000000 1\n O O5 1 0.83760000 0.36980000 0.75000000 1\n O O6 1 0.64120000 0.00000000 0.50000000 1\n O O7 1 0.64120000 0.00000000 0.00000000 1\n O O8 1 0.99690000 0.61840000 0.44360000 1\n O O9 1 0.37850000 0.38160000 0.55640000 1\n O O10 1 0.37850000 0.38160000 0.94360000 1\n O O11 1 0.99690000 0.61840000 0.05640000 1\n Pb Pb12 1 0.97040000 0.94020000 0.25000000 1\n Pb Pb13 1 0.03020000 0.05980000 0.75000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 4 ], "pseudopotential_md5": [ "78862c5e78a128cf554d81281cb3e435", "6a67bb186574a0a5520a65058db4c223", "f3e4d22595fe0a0fe89ff4a376f9cf5c" ] }, "dte_output": { "eps_inf": [ [ 3.738544810667184, 0, 0 ], [ 0, 3.602323597500673, 1.4912737711370028e-11 ], [ 0, 1.4912780010800958e-11, 3.720491829054646 ] ], "dte": [ [ [ 0, 0, 0.3752787320389643 ], [ 0, 0, 0 ], [ 0.3752787320389643, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -1.143773444861614 ], [ 0, -1.1437734448616135, -0.000008815542644662086 ] ], [ [ 0.3752787320389643, 0, 0 ], [ 0, -1.143773444861614, -0.000008815542644575795 ], [ 0, -0.000008815542644770741, 3.787783379174568 ] ] ] } },{ "nsites": 12, "MP_id": "mp-557118", "formula": "SiO2", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "C222_1", "space_group_number": 20, "input_params": { "structure": "# generated using pymatgen\ndata_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.73050000\n_cell_length_b 5.71159112\n_cell_length_c 5.71159112\n_cell_angle_alpha 97.98646783\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si4 O8'\n_cell_volume 152.82290264\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O0 1 0.41254000 0.52469000 0.10615000 1\n O O1 1 0.58746000 0.10615000 0.52469000 1\n O O2 1 0.00000000 0.28685000 0.28685000 1\n O O3 1 0.91254000 0.47531000 0.89385000 1\n O O4 1 0.08746000 0.89385000 0.47531000 1\n O O5 1 0.25000000 0.10526000 0.89474000 1\n O O6 1 0.50000000 0.71315000 0.71315000 1\n O O7 1 0.75000000 0.89474000 0.10526000 1\n Si Si8 1 0.35535000 0.95556000 0.65062000 1\n Si Si9 1 0.85535000 0.04444000 0.34938000 1\n Si Si10 1 0.14465000 0.34938000 0.04444000 1\n Si Si11 1 0.64465000 0.65062000 0.95556000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 6, 6 ], "pseudopotential_md5": [ "6a67bb186574a0a5520a65058db4c223", "c43b6e679740ef26375b1564b7e28ec5" ] }, "dte_output": { "eps_inf": [ [ 2.4141174778579333, 0, 0 ], [ 0, 2.4866707486396145, 0 ], [ 0, 0, 2.511598893481337 ] ], "dte": [ [ [ 0, 0, -2.4425902517711e-12 ], [ 0, 0, -0.37099632260402354 ], [ -2.4425902517711e-12, -0.37099632260402354, 0 ] ], [ [ 0, 0, -0.37099632260402354 ], [ 0, 0, 3.230815881278168e-12 ], [ -0.3709963226040235, 3.230847450712224e-12, 0 ] ], [ [ -2.4425756179568675e-12, -0.37099632260402354, 0 ], [ -0.37099632260402354, 3.23079156292993e-12, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 12, "MP_id": "mp-12885", "formula": "BaAl2Sb2O7", "crystal_system": "trigonal", "point_group": "32", "space_group": "R32", "space_group_number": 155, "input_params": { "structure": "# generated using pymatgen\ndata_BaAl2Sb2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.45500000\n_cell_length_b 5.45500000\n_cell_length_c 8.52725437\n_cell_angle_alpha 71.34573712\n_cell_angle_beta 71.34573712\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaAl2Sb2O7\n_chemical_formula_sum 'Ba1 Al2 Sb2 O7'\n_cell_volume 204.21276114\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.07220000 0.07220000 0.78340000 1\n Al Al1 1 0.92780000 0.92780000 0.21660000 1\n Ba Ba2 1 0.50000000 0.50000000 0.50000000 1\n O O3 1 0.43140000 0.01940000 0.70780000 1\n O O4 1 0.01940000 0.84140000 0.70780000 1\n O O5 1 0.84140000 0.43140000 0.70780000 1\n O O6 1 0.15860000 0.98060000 0.29220000 1\n O O7 1 0.98060000 0.56860000 0.29220000 1\n O O8 1 1.00000000 0.00000000 0.00000000 1\n O O9 1 0.56860000 0.15860000 0.29220000 1\n Sb Sb10 1 0.27918000 0.27918000 0.16246000 1\n Sb Sb11 1 0.72082000 0.72082000 0.83754000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 5 ], "pseudopotential_md5": [ "78862c5e78a128cf554d81281cb3e435", "a2f3b9aee48643a5d01b61fb839f4a0c", "6a67bb186574a0a5520a65058db4c223", "f8f61f2b53a4efa1d1e5aa3360537152" ] }, "dte_output": { "eps_inf": [ [ 3.5923228657793533, 1.4518813270000914e-11, 4.821401917746689e-12 ], [ 1.4519390238982843e-11, 3.5923228658003046, 4.821291945530144e-12 ], [ 4.821254506737205e-12, 4.821254506737205e-12, 3.1659654177292738 ] ], "dte": [ [ [ 2.785547557800824, -1.3530815518890233e-11, 2.2231678083454142e-11 ], [ -1.3530248518177437e-11, -2.785547557792731, 1.925319798892006e-11 ], [ 2.223167671818009e-11, 1.9253196806558064e-11, 0 ] ], [ [ -1.3530618213158549e-11, -2.785547557792731, 1.925319798892006e-11 ], [ -2.785547557792731, 0, 0 ], [ 1.9253196806558064e-11, 0, 0 ] ], [ [ 2.2231678083454142e-11, 1.925319798892006e-11, 0 ], [ 1.925319798892006e-11, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 14, "MP_id": "mp-2452", "formula": "P2O5", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Fdd2", "space_group_number": 43, "input_params": { "structure": "# generated using pymatgen\ndata_P2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.84580231\n_cell_length_b 4.84580231\n_cell_length_c 8.56384260\n_cell_angle_alpha 99.59470108\n_cell_angle_beta 99.59470108\n_cell_angle_gamma 114.25958645\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P2O5\n_chemical_formula_sum 'P4 O10'\n_cell_volume 174.47683032\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O0 1 0.35200000 0.03000000 0.11600000 1\n O O1 1 0.91400000 0.23600000 0.88400000 1\n O O2 1 0.28000000 0.10200000 0.61600000 1\n O O3 1 0.48600000 0.66400000 0.38400000 1\n O O4 1 1.00000000 0.50000000 0.50000000 1\n O O5 1 0.75000000 0.75000000 0.00000000 1\n O O6 1 0.97500000 0.11900000 0.27200000 1\n O O7 1 0.84700000 0.70300000 0.72800000 1\n O O8 1 0.36900000 0.72500000 0.77200000 1\n O O9 1 0.95300000 0.59700000 0.22800000 1\n P P10 1 0.06100000 0.89500000 0.15000000 1\n P P11 1 0.74500000 0.91100000 0.85000000 1\n P P12 1 0.14500000 0.81100000 0.65000000 1\n P P13 1 0.16100000 0.49500000 0.35000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 4 ], "pseudopotential_md5": [ "6a67bb186574a0a5520a65058db4c223", "8f0c7b8a958a80a8fb54c5edbccaafb8" ] }, "dte_output": { "eps_inf": [ [ 2.582385686511736, 0, 0 ], [ 0, 2.624121905626676, 0 ], [ 0, -1.1310397075352923e-16, 2.4801397011799335 ] ], "dte": [ [ [ 0, 0.00023358790933218886, 0.6137094495808586 ], [ 0.00023358790933225508, 0, 0 ], [ 0.6137094495808588, 0, 0 ] ], [ [ 0.00023358790933225503, 0, 0 ], [ 0, 0, 0.617523709900769 ], [ 0, 0.6175237099007691, 0.0009282323009301315 ] ], [ [ 0.6137094495808588, 0, 0 ], [ 0, 0.617523709900769, 0.0009282323009301764 ], [ 0, 0.000928232300930204, 0.5813539633771363 ] ] ] } },{ "nsites": 14, "MP_id": "mp-20496", "formula": "Ga2PbO4", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Ama2", "space_group_number": 40, "input_params": { "structure": "# generated using pymatgen\ndata_Ga2PbO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.22000000\n_cell_length_b 5.38656143\n_cell_length_c 8.57500000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 118.98228446\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga2PbO4\n_chemical_formula_sum 'Ga4 Pb2 O8'\n_cell_volume 210.91618800\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.28710000 0.65480000 0.44760000 1\n Ga Ga1 1 0.63230000 0.34520000 0.55240000 1\n Ga Ga2 1 0.28710000 0.65480000 0.05240000 1\n Ga Ga3 1 0.63230000 0.34520000 0.94760000 1\n O O4 1 0.13090000 0.61880000 0.25000000 1\n O O5 1 0.51210000 0.38120000 0.75000000 1\n O O6 1 0.32570000 0.00000000 0.50000000 1\n O O7 1 0.32570000 0.00000000 0.00000000 1\n O O8 1 0.63100000 0.63480000 0.44050000 1\n O O9 1 0.99620000 0.36520000 0.55950000 1\n O O10 1 0.99620000 0.36520000 0.94050000 1\n O O11 1 0.63100000 0.63480000 0.05950000 1\n Pb Pb12 1 0.96970000 0.94360000 0.25000000 1\n Pb Pb13 1 0.02610000 0.05640000 0.75000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 4 ], "pseudopotential_md5": [ "e392652e1bbb8ec72d6cb1a4f1fca02a", "6a67bb186574a0a5520a65058db4c223", "f3e4d22595fe0a0fe89ff4a376f9cf5c" ] }, "dte_output": { "eps_inf": [ [ 4.203726936140087, 0, 0 ], [ 0, 4.117289102278358, 1.7504220295450068e-11 ], [ 0, 1.750390543628425e-11, 4.241215760650955 ] ], "dte": [ [ [ 0, 0, -0.3513016122424157 ], [ 0, 0, 0 ], [ -0.3513016122424157, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 2.277418738991145 ], [ 0, 2.277418738991147, 0.00018397694294147442 ] ], [ [ -0.3513016122424157, 0, 0 ], [ 0, 2.277418738991145, 0.0001839769429419667 ], [ 0, 0.00018397694294123478, -6.495871674673171 ] ] ] } },{ "nsites": 12, "MP_id": "mp-756156", "formula": "Rb2ZrO3", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Cmc2_1", "space_group_number": 36, "input_params": { "structure": "# generated using pymatgen\ndata_Rb2ZrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.97712300\n_cell_length_b 6.66750474\n_cell_length_c 6.66750474\n_cell_angle_alpha 68.61074371\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2ZrO3\n_chemical_formula_sum 'Rb4 Zr2 O6'\n_cell_volume 247.41526006\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O0 1 0.50756500 0.86506100 0.88810800 1\n O O1 1 0.00756500 0.88810800 0.86506100 1\n O O2 1 0.29318800 0.34549000 0.65451000 1\n O O3 1 0.79318800 0.65451000 0.34549000 1\n O O4 1 0.00756500 0.13493900 0.11189200 1\n O O5 1 0.50756500 0.11189200 0.13493900 1\n Rb Rb6 1 0.74372400 0.51960900 0.80768100 1\n Rb Rb7 1 0.24372400 0.80768100 0.51960900 1\n Rb Rb8 1 0.24372400 0.48039100 0.19231900 1\n Rb Rb9 1 0.74372400 0.19231900 0.48039100 1\n Zr Zr10 1 0.26423400 0.08631500 0.91368500 1\n Zr Zr11 1 0.76423400 0.91368500 0.08631500 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 6, 6 ], "pseudopotential_md5": [ "6a67bb186574a0a5520a65058db4c223", "a21faa11481294a715e109d32908b245", "aece4acc710b39967ea1c5290a46b496" ] }, "dte_output": { "eps_inf": [ [ 3.0092999804812974, 0, 0 ], [ 0, 3.1863434947078835, 0 ], [ 0, 0, 3.407263225410653 ] ], "dte": [ [ [ 0, 0, 0.5135629394715913 ], [ 0, 0, 0 ], [ 0.5135629394715912, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -1.1901578971596307 ], [ 0, -1.1901578971596307, 0 ] ], [ [ 0.5135629394715913, 0, 0 ], [ 0, -1.1901578971596307, 0 ], [ 0, 0, 0.9966387804608379 ] ] ] } },{ "nsites": 14, "MP_id": "mp-18938", "formula": "Tl2MoO4", "crystal_system": "monoclinic", "point_group": "2", "space_group": "C2", "space_group_number": 5, "input_params": { "structure": "# generated using pymatgen\ndata_Tl2MoO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.35245201\n_cell_length_b 6.35245201\n_cell_length_c 8.25584697\n_cell_angle_alpha 89.20498606\n_cell_angle_beta 89.20498606\n_cell_angle_gamma 63.14136838\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl2MoO4\n_chemical_formula_sum 'Tl4 Mo2 O8'\n_cell_volume 297.17483154\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.36502407 0.31577192 0.30412162 1\n Mo Mo1 1 0.68422808 0.63497593 0.69587838 1\n O O2 1 0.23843881 0.59610248 0.19957792 1\n O O3 1 0.40389752 0.76156119 0.80042208 1\n O O4 1 0.28590977 0.11028762 0.20625219 1\n O O5 1 0.88971238 0.71409023 0.79374781 1\n O O6 1 0.67942901 0.20763218 0.29311181 1\n O O7 1 0.79236782 0.32057099 0.70688819 1\n O O8 1 0.64077062 0.73946478 0.49084945 1\n O O9 1 0.26053522 0.35922938 0.50915055 1\n Tl Tl10 1 0.65089071 0.66761651 0.18837410 1\n Tl Tl11 1 0.33238349 0.34910929 0.81162590 1\n Tl Tl12 1 0.03798216 0.96201784 0.50000000 1\n Tl Tl13 1 0.00903033 0.99096967 0.00000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 5 ], "pseudopotential_md5": [ "5383905d77ffde1151c08672d395cd8b", "6a67bb186574a0a5520a65058db4c223", "01930a1b5dccb652cca2e6c108cc28c3" ] }, "dte_output": { "eps_inf": [ [ 4.270674163120248, 0, 0.03380365305131681 ], [ 0, 4.085248127051903, 0 ], [ 0.03380365305131679, 0, 4.149421195756872 ] ], "dte": [ [ [ 7.502020420862984e-14, 2.896332784132797, -1.543916228855955e-12 ], [ 2.8963327841327984, -9.495731907471215e-15, 0.5800453463455635 ], [ -1.5437863515706673e-12, 0.5800453463455635, 0 ] ], [ [ 2.8963327841327975, -9.351164540704837e-15, 0.5800453463455635 ], [ -9.610919111279972e-15, -3.309653824563505, 5.829866643345673e-13 ], [ 0.5800453463455635, 5.83051602977211e-13, -1.7862844392440425 ] ], [ [ -1.5439493675394102e-12, 0.5800453463455635, 0 ], [ 0.5800453463455637, 5.830015043798308e-13, -1.7862844392440425 ], [ 0, -1.7862844392440425, 0 ] ] ] } },{ "nsites": 16, "MP_id": "mp-23904", "formula": "BaH4O3", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pmc2_1", "space_group_number": 26, "input_params": { "structure": "# generated using pymatgen\ndata_BaH4O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89470000\n_cell_length_b 6.36570000\n_cell_length_c 6.95230000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaH4O3\n_chemical_formula_sum 'Ba2 H8 O6'\n_cell_volume 172.36484067\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.00000000 0.64450000 0.75000000 1\n Ba Ba1 1 0.00000000 0.35550000 0.25000000 1\n H H2 1 0.50000000 0.30800000 0.59900000 1\n H H3 1 0.50000000 0.69200000 0.09900000 1\n H H4 1 0.50000000 0.98300000 0.59200000 1\n H H5 1 0.50000000 0.01700000 0.09200000 1\n H H6 1 0.20100000 0.12560000 0.81500000 1\n H H7 1 0.79900000 0.87440000 0.31500000 1\n H H8 1 0.20100000 0.87440000 0.31500000 1\n H H9 1 0.79900000 0.12560000 0.81500000 1\n O O10 1 0.00000000 0.20760000 0.86300000 1\n O O11 1 0.50000000 0.56400000 0.03190000 1\n O O12 1 0.50000000 0.96070000 0.72600000 1\n O O13 1 0.50000000 0.03930000 0.22600000 1\n O O14 1 0.00000000 0.79240000 0.36300000 1\n O O15 1 0.50000000 0.43600000 0.53190000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 8, 5, 5 ], "pseudopotential_md5": [ "a2f3b9aee48643a5d01b61fb839f4a0c", "0fc3e6344aabf33cd3c7209e54d0eebd", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.947290660371792, 0, 0 ], [ 0, 2.793607630833715, 0 ], [ 0, 0, 2.7129185174750208 ] ], "dte": [ [ [ 0, 0, -0.29803988393471537 ], [ 0, 0, 0 ], [ -0.29803988393471537, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -0.7766801374661692 ], [ 0, -0.7766801374661693, 0 ] ], [ [ -0.29803988393471537, 0, 0 ], [ 0, -0.7766801374661693, 0 ], [ 0, 0, -0.45007591108021366 ] ] ] } },{ "nsites": 16, "MP_id": "mp-7913", "formula": "BeSiN2", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pna2_1", "space_group_number": 33, "input_params": { "structure": "# generated using pymatgen\ndata_BeSiN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.97700000\n_cell_length_b 5.74700000\n_cell_length_c 4.67400000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeSiN2\n_chemical_formula_sum 'Be4 Si4 N8'\n_cell_volume 133.68957601\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.08300000 0.62500000 0.00000000 1\n Be Be1 1 0.91700000 0.37500000 0.50000000 1\n Be Be2 1 0.41700000 0.12500000 0.50000000 1\n Be Be3 1 0.58300000 0.87500000 0.00000000 1\n Si Si4 1 0.08300000 0.12500000 0.00000000 1\n Si Si5 1 0.58300000 0.37500000 0.00000000 1\n Si Si6 1 0.41700000 0.62500000 0.50000000 1\n Si Si7 1 0.91700000 0.87500000 0.50000000 1\n N N8 1 0.58300000 0.87500000 0.37600000 1\n N N9 1 0.08300000 0.12500000 0.37600000 1\n N N10 1 0.41700000 0.12500000 0.87600000 1\n N N11 1 0.91700000 0.37500000 0.87600000 1\n N N12 1 0.41700000 0.62500000 0.87600000 1\n N N13 1 0.91700000 0.87500000 0.87600000 1\n N N14 1 0.58300000 0.37500000 0.37600000 1\n N N15 1 0.08300000 0.62500000 0.37600000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 5, 6 ], "pseudopotential_md5": [ "71eb38186aae5de00092c739eca2551f", "c43b6e679740ef26375b1564b7e28ec5", "e138216fe41ba3e27e637b05d9f4fd1d" ] }, "dte_output": { "eps_inf": [ [ 4.518599630660593, 0, 0 ], [ 0, 4.483657976919453, 0 ], [ 0, 0, 4.664964182537507 ] ], "dte": [ [ [ 0, 0, -1.3550399717287216 ], [ 0, 0, 0 ], [ -1.3550399717287216, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -1.3559121468429152 ], [ 0, -1.3559121468429152, 0 ] ], [ [ -1.3550399717287216, 0, 0 ], [ 0, -1.3559121468429152, 0 ], [ 0, 0, -0.26600537837459515 ] ] ] } },{ "nsites": 16, "MP_id": "mp-23959", "formula": "KP(HO2)2", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Fdd2", "space_group_number": 43, "input_params": { "structure": "# generated using pymatgen\ndata_KP(HO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.27549929\n_cell_length_b 6.27549929\n_cell_length_c 6.27549928\n_cell_angle_alpha 107.72897590\n_cell_angle_beta 107.72897590\n_cell_angle_gamma 113.01489321\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KP(HO2)2\n_chemical_formula_sum 'K2 P2 H4 O8'\n_cell_volume 189.69983133\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.96100000 0.42700000 0.14600000 1\n H H1 1 0.28100000 0.81500000 0.85400000 1\n H H2 1 0.17700000 0.21100000 0.64600000 1\n H H3 1 0.56500000 0.53100000 0.35400000 1\n K K4 1 0.75080000 0.75080000 0.00000000 1\n K K5 1 0.50080000 0.00080000 0.50000000 1\n O O6 1 0.78520000 0.51720000 0.56820000 1\n O O7 1 0.94900000 0.21700000 0.43180000 1\n O O8 1 0.26720000 0.03520000 0.06820000 1\n O O9 1 0.96700000 0.19900000 0.93180000 1\n O O10 1 0.27070000 0.70270000 0.73100000 1\n O O11 1 0.97170000 0.53970000 0.26900000 1\n O O12 1 0.45270000 0.52070000 0.23100000 1\n O O13 1 0.28970000 0.22170000 0.76900000 1\n P P14 1 0.23750000 0.23750000 0.00000000 1\n P P15 1 0.98750000 0.48750000 0.50000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 6, 6 ], "pseudopotential_md5": [ "0fc3e6344aabf33cd3c7209e54d0eebd", "eda19c81798c3b8849a5539ee0299160", "6a67bb186574a0a5520a65058db4c223", "8f0c7b8a958a80a8fb54c5edbccaafb8" ] }, "dte_output": { "eps_inf": [ [ 2.234636850946919, 0, 0 ], [ 0, 2.3004329029329558, 0 ], [ 0, 0, 2.263810035901011 ] ], "dte": [ [ [ 0, 0, 0.47726018376305385 ], [ 0, -5.531160011646638e-12, -8.006256852550279e-17 ], [ 0.47726018376305385, 0, 1.1437698508269067e-11 ] ], [ [ 0, -5.531160011646636e-12, 0 ], [ -5.531042490223653e-12, 0, -0.3485583299496912 ], [ 0, -0.34855832994969116, 0 ] ], [ [ 0.477260183763054, 0, 1.1437585684215766e-11 ], [ 0, -0.34855832994969116, 5.297729529605032e-17 ], [ 1.1437585684215766e-11, 0, 0.047482481729082794 ] ] ] } },{ "nsites": 16, "MP_id": "mp-5854", "formula": "LiGaO2", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pna2_1", "space_group_number": 33, "input_params": { "structure": "# generated using pymatgen\ndata_LiGaO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.39500000\n_cell_length_b 6.36700000\n_cell_length_c 5.00500000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiGaO2\n_chemical_formula_sum 'Li4 Ga4 O8'\n_cell_volume 171.92157482\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.58200000 0.87200000 0.01000000 1\n Li Li1 1 0.91800000 0.37200000 0.51000000 1\n Li Li2 1 0.08200000 0.62800000 0.01000000 1\n Li Li3 1 0.41800000 0.12800000 0.51000000 1\n Ga Ga4 1 0.58226000 0.37373000 0.00000000 1\n Ga Ga5 1 0.41774000 0.62627000 0.50000000 1\n Ga Ga6 1 0.91774000 0.87373000 0.50000000 1\n Ga Ga7 1 0.08226000 0.12627000 0.00000000 1\n O O8 1 0.06820000 0.11170000 0.36950000 1\n O O9 1 0.56820000 0.38830000 0.36950000 1\n O O10 1 0.93180000 0.88830000 0.86950000 1\n O O11 1 0.43180000 0.61170000 0.86950000 1\n O O12 1 0.40690000 0.13760000 0.89370000 1\n O O13 1 0.59310000 0.86240000 0.39370000 1\n O O14 1 0.09310000 0.63760000 0.39370000 1\n O O15 1 0.90690000 0.36240000 0.89370000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 5, 6 ], "pseudopotential_md5": [ "95920038c34b571d4602d3c8edc376fd", "e392652e1bbb8ec72d6cb1a4f1fca02a", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.3765502446156725, 0, 0 ], [ 0, 3.247679685508125, 0 ], [ 0, 0, 3.3479613668748764 ] ], "dte": [ [ [ 0, 0, -0.027836245525598696 ], [ 0, 0, 0 ], [ -0.02783624552559872, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0.4292871080627719 ], [ 0, 0.4292871080627719, 0 ] ], [ [ -0.027836245525598696, 0, 0 ], [ 0, 0.42928710806277187, 0 ], [ 0, 0, -1.4671009972365716 ] ] ] } },{ "nsites": 16, "MP_id": "mp-35082", "formula": "BH6N", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pmn2_1", "space_group_number": 31, "input_params": { "structure": "# generated using pymatgen\ndata_BH6N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.94500000\n_cell_length_b 4.94500000\n_cell_length_c 4.94500000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BH6N\n_chemical_formula_sum 'B2 H12 N2'\n_cell_volume 120.92020863\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.50000000 0.77100000 0.81140000 1\n B B1 1 0.00000000 0.22900000 0.31140000 1\n H H2 1 0.50000000 0.56940000 0.86000000 1\n H H3 1 0.50000000 0.96680000 0.44840000 1\n H H4 1 0.00000000 0.03320000 0.94840000 1\n H H5 1 0.15690000 0.13330000 0.37140000 1\n H H6 1 0.84310000 0.13330000 0.37140000 1\n H H7 1 0.14410000 0.30650000 0.93610000 1\n H H8 1 0.85590000 0.30650000 0.93610000 1\n H H9 1 0.00000000 0.43060000 0.36000000 1\n H H10 1 0.35590000 0.69350000 0.43610000 1\n H H11 1 0.64410000 0.69350000 0.43610000 1\n H H12 1 0.34310000 0.86670000 0.87140000 1\n H H13 1 0.65690000 0.86670000 0.87140000 1\n N N14 1 0.50000000 0.78012000 0.50000000 1\n N N15 1 0.00000000 0.21988000 0.00000000 1\n", "ecut": 42, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 6, 6 ], "pseudopotential_md5": [ "a56ac0da7a5d90a8a4b533ffd7c59980", "0fc3e6344aabf33cd3c7209e54d0eebd", "e138216fe41ba3e27e637b05d9f4fd1d" ] }, "dte_output": { "eps_inf": [ [ 2.0339374647157276, 0, 0 ], [ 0, 2.0474994483597917, 0 ], [ 0, 0, 2.0767646787433836 ] ], "dte": [ [ [ 0, 0, -0.9906059601787998 ], [ 0, 0, 0 ], [ -0.9906059601787998, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -0.7824375994702981 ], [ 0, -0.7824375994702981, 0 ] ], [ [ -0.9906059601787998, 0, 0 ], [ 0, -0.7824375994702981, 0 ], [ 0, 0, -1.1465170811832859 ] ] ] } },{ "nsites": 16, "MP_id": "mp-696752", "formula": "KP(HO2)2", "crystal_system": "tetragonal", "point_group": "-42m", "space_group": "I-42d", "space_group_number": 122, "input_params": { "structure": "# generated using pymatgen\ndata_KP(HO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.30457572\n_cell_length_b 6.30457572\n_cell_length_c 6.30457572\n_cell_angle_alpha 107.79174512\n_cell_angle_beta 107.79174512\n_cell_angle_gamma 112.88506103\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KP(HO2)2\n_chemical_formula_sum 'K2 P2 H4 O8'\n_cell_volume 192.38907650\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.12500000 0.02000000 0.39500000 1\n H H1 1 0.62500000 0.73000000 0.60500000 1\n H H2 1 0.27000000 0.87500000 0.89500000 1\n H H3 1 0.98000000 0.37500000 0.10500000 1\n K K4 1 0.75000000 0.25000000 0.50000000 1\n K K5 1 0.50000000 0.50000000 0.00000000 1\n O O6 1 0.30800000 0.03300000 0.56300000 1\n O O7 1 0.94200000 0.00500000 0.22500000 1\n O O8 1 0.47000000 0.74500000 0.43700000 1\n O O9 1 0.78000000 0.71700000 0.77500000 1\n O O10 1 0.25500000 0.69200000 0.72500000 1\n O O11 1 0.99500000 0.22000000 0.93700000 1\n O O12 1 0.96700000 0.53000000 0.27500000 1\n O O13 1 0.28300000 0.05800000 0.06300000 1\n P P14 1 0.25000000 0.75000000 0.50000000 1\n P P15 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 44, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "0fc3e6344aabf33cd3c7209e54d0eebd", "eda19c81798c3b8849a5539ee0299160", "6a67bb186574a0a5520a65058db4c223", "8f0c7b8a958a80a8fb54c5edbccaafb8" ] }, "dte_output": { "eps_inf": [ [ 2.466252004067571, 0, 0 ], [ 0, 2.466252004067571, 0 ], [ 0, 0, 2.335742329446576 ] ], "dte": [ [ [ -4.46206751191108e-12, -5.359969585797254e-12, -5.135760738632646e-13 ], [ -5.3600545120075595e-12, 1.487318188899905e-12, 0.5579263994634123 ], [ -5.135760738632646e-13, 0.5579263994634123, 4.89010021613177e-12 ] ], [ [ -5.3600493459307835e-12, 1.4872850038220748e-12, 0.5579263994634124 ], [ 1.4873699300323798e-12, 1.607997905457888e-11, 3.3041899728697004e-12 ], [ 0.5579263994634124, 3.3040395111293107e-12, -4.716830713607483e-12 ] ], [ [ -5.135564355846533e-13, 0.5579263994634123, 4.890207178316773e-12 ], [ 0.5579263994634126, 3.304082976146855e-12, -4.7167749455609945e-12 ], [ 4.890207178316773e-12, -4.716925407301384e-12, -8.72276431286608e-12 ] ] ] } },{ "nsites": 16, "MP_id": "mp-8070", "formula": "Li2BeSiO4", "crystal_system": "monoclinic", "point_group": "m", "space_group": "Pc", "space_group_number": 7, "input_params": { "structure": "# generated using pymatgen\ndata_Li2BeSiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.68000000\n_cell_length_b 4.95000000\n_cell_length_c 7.69082799\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 127.15162471\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2BeSiO4\n_chemical_formula_sum 'Li4 Be2 Si2 O8'\n_cell_volume 142.00522474\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.44000000 0.83800000 0.44000000 1\n Li Li1 1 0.44000000 0.16200000 0.94000000 1\n Li Li2 1 0.76500000 0.67500000 0.26500000 1\n Li Li3 1 0.76500000 0.32500000 0.76500000 1\n Be Be4 1 0.27500000 0.67000000 0.75500000 1\n Be Be5 1 0.27500000 0.33000000 0.25500000 1\n Si Si6 1 0.00000000 0.83000000 0.00000000 1\n Si Si7 1 0.00000000 0.17000000 0.50000000 1\n O O8 1 0.30500000 0.84000000 0.95000000 1\n O O9 1 0.64000000 0.34500000 0.29500000 1\n O O10 1 0.96500000 0.15000000 0.04500000 1\n O O11 1 0.30500000 0.16000000 0.45000000 1\n O O12 1 0.96500000 0.85000000 0.54500000 1\n O O13 1 0.18500000 0.65000000 0.26500000 1\n O O14 1 0.18500000 0.35000000 0.76500000 1\n O O15 1 0.64000000 0.65500000 0.79500000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 4 ], "pseudopotential_md5": [ "95920038c34b571d4602d3c8edc376fd", "71eb38186aae5de00092c739eca2551f", "c43b6e679740ef26375b1564b7e28ec5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.951925853729255, 0, -0.01726724923616944 ], [ 0, 2.949431589120506, 0 ], [ -0.017267249236169402, 0, 3.0092337390643946 ] ], "dte": [ [ [ -0.9689421869262577, 0, -0.5925942777505406 ], [ 0, -0.21086535866074105, 0 ], [ -0.592594277750541, 0, 0.09654190087215417 ] ], [ [ 0, -0.21086535866074096, 0 ], [ -0.21086535866074105, 0, 0.34787458808606436 ], [ 0, 0.34787458808606425, 0 ] ], [ [ -0.5925942777505406, 0, 0.09654190087215418 ], [ 0, 0.34787458808606436, 0 ], [ 0.09654190087215418, 0, -0.06436289782615906 ] ] ] } },{ "nsites": 16, "MP_id": "mp-558491", "formula": "BaAlBO3F2", "crystal_system": "hexagonal", "point_group": "-6", "space_group": "P-6", "space_group_number": 174, "input_params": { "structure": "# generated using pymatgen\ndata_BaAlBO3F2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.88790019\n_cell_length_b 4.88790019\n_cell_length_c 9.40300000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaAlBO3F2\n_chemical_formula_sum 'Ba2 Al2 B2 O6 F4'\n_cell_volume 194.55469930\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.00000000 0.00000000 0.75026000 1\n Ba Ba1 1 0.00000000 0.00000000 0.24974000 1\n Al Al2 1 0.66666667 0.33333333 0.00000000 1\n Al Al3 1 0.33333333 0.66666667 0.50000000 1\n B B4 1 0.33333333 0.66666667 0.00000000 1\n B B5 1 0.66666667 0.33333333 0.50000000 1\n O O6 1 0.38060000 0.05670000 0.50000000 1\n O O7 1 0.32500000 0.94250000 0.00000000 1\n O O8 1 0.67610000 0.61940000 0.50000000 1\n O O9 1 0.61750000 0.67500000 0.00000000 1\n O O10 1 0.05750000 0.38250000 0.00000000 1\n O O11 1 0.94330000 0.32390000 0.50000000 1\n F F12 1 0.66666667 0.33333333 0.79620000 1\n F F13 1 0.33333333 0.66666667 0.68620000 1\n F F14 1 0.33333333 0.66666667 0.31380000 1\n F F15 1 0.66666667 0.33333333 0.20380000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 7, 7, 4 ], "pseudopotential_md5": [ "a2f3b9aee48643a5d01b61fb839f4a0c", "78862c5e78a128cf554d81281cb3e435", "a56ac0da7a5d90a8a4b533ffd7c59980", "6a67bb186574a0a5520a65058db4c223", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 2.8784740528968706, -1.1742012652613538e-11, -1.3079390054529422e-33 ], [ -1.174194075304058e-11, 2.8784740529263955, -2.2654168106879322e-33 ], [ -1.3079390054529417e-33, -2.2654168106879322e-33, 2.742101764960845 ] ], "dte": [ [ [ 1.3198688765425797, 0.1454007494744206, 0 ], [ 0.145400749474421, -1.3198688765067232, 0 ], [ 0, 0, -1.2009569192438172e-22 ] ], [ [ 0.1454007494744208, -1.3198688765067232, 0 ], [ -1.3198688765067232, -0.14540074949393486, 0 ], [ 0, 0, 1.921373535782195e-11 ] ], [ [ 0, 0, -1.2009820812020433e-22 ], [ 0, 0, 1.921373535782195e-11 ], [ -1.2009594657166109e-22, 1.921373535782195e-11, 0 ] ] ] } },{ "nsites": 16, "MP_id": "mp-753401", "formula": "Sc2TiO5", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Cmc2_1", "space_group_number": 36, "input_params": { "structure": "# generated using pymatgen\ndata_Sc2TiO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87633700\n_cell_length_b 5.46505060\n_cell_length_c 10.34579200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 110.77186410\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc2TiO5\n_chemical_formula_sum 'Sc4 Ti2 O10'\n_cell_volume 204.92315854\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O0 1 0.44608400 0.89216800 0.89115100 1\n O O1 1 0.18620350 0.37240700 0.57039700 1\n O O2 1 0.27002750 0.54005500 0.24221500 1\n O O3 1 0.19876850 0.39753700 0.93177900 1\n O O4 1 0.46311250 0.92622500 0.61912100 1\n O O5 1 0.72997250 0.45994500 0.74221500 1\n O O6 1 0.81379650 0.62759300 0.07039700 1\n O O7 1 0.55391600 0.10783200 0.39115100 1\n O O8 1 0.53688750 0.07377500 0.11912100 1\n O O9 1 0.80123150 0.60246300 0.43177900 1\n Sc Sc10 1 0.36302150 0.72604300 0.43661300 1\n Sc Sc11 1 0.30594400 0.61188800 0.74955300 1\n Sc Sc12 1 0.69405600 0.38811200 0.24955300 1\n Sc Sc13 1 0.63697850 0.27395700 0.93661300 1\n Ti Ti14 1 0.36583900 0.73167800 0.05917200 1\n Ti Ti15 1 0.63416100 0.26832200 0.55917200 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 9, 6, 3 ], "pseudopotential_md5": [ "6a67bb186574a0a5520a65058db4c223", "9c47eb5faa5d309169e03345c127c607", "885941e06f6990d6ee519109f9be668e" ] }, "dte_output": { "eps_inf": [ [ 4.832084873888021, 0, 0 ], [ 0, 4.8687176648903305, 0 ], [ 0, 0, 4.693633893829463 ] ], "dte": [ [ [ 0, 0, 1.7855851571006474 ], [ 0, 0, -0.0017389288824671962 ], [ 1.7855851571006474, -0.0017389288824671988, 0 ] ], [ [ 0, 0, -0.0017389288824671983 ], [ 0, 0, -0.04019278003125721 ], [ -0.001738928882467201, -0.04019278003125721, 0 ] ], [ [ 1.785585157100648, -0.0017389288824671983, 0 ], [ -0.0017389288824671988, -0.04019278003125721, 0 ], [ 0, 0, 3.7333422900843236 ] ] ] } },{ "nsites": 16, "MP_id": "mp-558387", "formula": "TeOF2", "crystal_system": "monoclinic", "point_group": "2", "space_group": "P2_1", "space_group_number": 4, "input_params": { "structure": "# generated using pymatgen\ndata_TeOF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.30700000\n_cell_length_b 8.28900000\n_cell_length_c 5.51299995\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 96.22000470\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TeOF2\n_chemical_formula_sum 'Te4 O4 F8'\n_cell_volume 241.08770043\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.51140000 0.85360000 0.35450000 1\n Te Te1 1 0.12500000 0.09190000 0.95820000 1\n Te Te2 1 0.48860000 0.35360000 0.64550000 1\n Te Te3 1 0.87500000 0.59190000 0.04180000 1\n O O4 1 0.69900000 0.37900000 0.95400000 1\n O O5 1 0.40300000 0.15200000 0.77800000 1\n O O6 1 0.30100000 0.87900000 0.04600000 1\n O O7 1 0.59700000 0.65200000 0.22200000 1\n F F8 1 0.65000000 0.68400000 0.71700000 1\n F F9 1 0.35000000 0.18400000 0.28300000 1\n F F10 1 0.00700000 0.93900000 0.68800000 1\n F F11 1 0.77900000 0.24300000 0.54300000 1\n F F12 1 0.99300000 0.43900000 0.31200000 1\n F F13 1 0.18700000 0.42900000 0.83700000 1\n F F14 1 0.22100000 0.74300000 0.45700000 1\n F F15 1 0.81300000 0.92900000 0.16300000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 4, 6 ], "pseudopotential_md5": [ "9bb5366eae1a3c4e0525d0dc9941a6c5", "6a67bb186574a0a5520a65058db4c223", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 3.5940839423515025, 0, 0.07115243214063265 ], [ 0, 3.7794085529000054, 0 ], [ 0.07115243214063272, 0, 3.603432395302999 ] ], "dte": [ [ [ 0, 0.9815045980648418, 0 ], [ 0.9815045980648418, 0, 2.228651590964109 ], [ 0, 2.22865159096411, 0 ] ], [ [ 0.9815045980648414, 0, 2.228651590964109 ], [ 0, -0.13116789396926873, 0 ], [ 2.228651590964109, 0, -0.261692690300695 ] ], [ [ 0, 2.228651590964109, 0 ], [ 2.228651590964109, 0, -0.261692690300695 ], [ 0, -0.26169269030069503, 0 ] ] ] } },{ "nsites": 16, "MP_id": "mp-23778", "formula": "H4CN2O", "crystal_system": "tetragonal", "point_group": "-42m", "space_group": "P-42_1m", "space_group_number": 113, "input_params": { "structure": "# generated using pymatgen\ndata_H4CN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.59800000\n_cell_length_b 5.59800000\n_cell_length_c 4.65900000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H4CN2O\n_chemical_formula_sum 'H8 C2 N4 O2'\n_cell_volume 146.00189704\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.64330000 0.85670000 0.45770000 1\n H H1 1 0.85670000 0.35670000 0.54230000 1\n H H2 1 0.14330000 0.64330000 0.54230000 1\n H H3 1 0.35670000 0.14330000 0.45770000 1\n H H4 1 0.24050000 0.25950000 0.78210000 1\n H H5 1 0.74050000 0.24050000 0.21790000 1\n H H6 1 0.25950000 0.75950000 0.21790000 1\n H H7 1 0.75950000 0.74050000 0.78210000 1\n C C8 1 0.00000000 0.50000000 0.17180000 1\n C C9 1 0.50000000 0.00000000 0.82820000 1\n N N10 1 0.85400000 0.35400000 0.32290000 1\n N N11 1 0.35400000 0.14600000 0.67710000 1\n N N12 1 0.14600000 0.64600000 0.32290000 1\n N N13 1 0.64600000 0.85400000 0.67710000 1\n O O14 1 0.50000000 0.00000000 0.10350000 1\n O O15 1 0.00000000 0.50000000 0.89650000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 5, 6 ], "pseudopotential_md5": [ "0fc3e6344aabf33cd3c7209e54d0eebd", "a4a92a0bb4cfffbb3bfd05b847481190", "e138216fe41ba3e27e637b05d9f4fd1d", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.307967760955439, 0, 0 ], [ 0, 2.307967760955439, 0 ], [ 0, 0, 2.6903293859888624 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 1.172612129796452 ], [ 0, 1.1726121297964522, 0 ] ], [ [ 0, 0, 1.1726121297964522 ], [ 0, 0, 0 ], [ 1.1726121297964522, 0, 0 ] ], [ [ 0, 1.1726121297964525, 0 ], [ 1.1726121297964525, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 16, "MP_id": "mp-6015", "formula": "LiSiNO", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pca2_1", "space_group_number": 29, "input_params": { "structure": "# generated using pymatgen\ndata_LiSiNO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.20000000\n_cell_length_b 6.39500000\n_cell_length_c 4.72800000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiSiNO\n_chemical_formula_sum 'Li4 Si4 N4 O4'\n_cell_volume 157.22491200\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.59600000 0.36900000 0.03800000 1\n Li Li1 1 0.40400000 0.63100000 0.53800000 1\n Li Li2 1 0.90400000 0.36900000 0.53800000 1\n Li Li3 1 0.09600000 0.63100000 0.03800000 1\n Si Si4 1 0.41200000 0.12500000 0.50000000 1\n Si Si5 1 0.91200000 0.87500000 0.50000000 1\n Si Si6 1 0.08800000 0.12500000 0.00000000 1\n Si Si7 1 0.58800000 0.87500000 0.00000000 1\n N N8 1 0.39900000 0.08200000 0.13800000 1\n N N9 1 0.60100000 0.91800000 0.63800000 1\n N N10 1 0.10100000 0.08200000 0.63800000 1\n N N11 1 0.89900000 0.91800000 0.13800000 1\n O O12 1 0.03400000 0.66300000 0.57400000 1\n O O13 1 0.46600000 0.66300000 0.07400000 1\n O O14 1 0.96600000 0.33700000 0.07400000 1\n O O15 1 0.53400000 0.33700000 0.57400000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 5, 7 ], "pseudopotential_md5": [ "95920038c34b571d4602d3c8edc376fd", "c43b6e679740ef26375b1564b7e28ec5", "e138216fe41ba3e27e637b05d9f4fd1d", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.393344112717265, 0, 0 ], [ 0, 3.0097797303032428, 0 ], [ 0, 0, 3.5402611709582588 ] ], "dte": [ [ [ 0, 0, 0.4455615148760142 ], [ 0, 0, 0 ], [ 0.44556151487601414, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0.21695917493713204 ], [ 0, 0.21695917493713215, 0 ] ], [ [ 0.4455615148760142, 0, 0 ], [ 0, 0.21695917493713215, 0 ], [ 0, 0, -0.08024382602355995 ] ] ] } },{ "nsites": 16, "MP_id": "mp-27791", "formula": "SrBe3O4", "crystal_system": "hexagonal", "point_group": "-6m2", "space_group": "P-62c", "space_group_number": 190, "input_params": { "structure": "# generated using pymatgen\ndata_SrBe3O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.59610000\n_cell_length_b 4.59610000\n_cell_length_c 8.93000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrBe3O4\n_chemical_formula_sum 'Sr2 Be6 O8'\n_cell_volume 163.36575693\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.66666667 0.33333333 0.75000000 1\n Sr Sr1 1 0.33333333 0.66666667 0.25000000 1\n Be Be2 1 0.00000000 0.00000000 0.00000000 1\n Be Be3 1 0.00000000 0.00000000 0.50000000 1\n Be Be4 1 0.33333333 0.66666667 0.57075000 1\n Be Be5 1 0.33333333 0.66666667 0.92925000 1\n Be Be6 1 0.66666667 0.33333333 0.42925000 1\n Be Be7 1 0.66666667 0.33333333 0.07075000 1\n O O8 1 0.66628999 0.00000000 0.50000000 1\n O O9 1 0.33371001 0.33371001 0.00000000 1\n O O10 1 0.66666667 0.33333333 0.25000000 1\n O O11 1 0.33333333 0.66666667 0.75000000 1\n O O12 1 0.66628999 0.00000000 0.00000000 1\n O O13 1 0.33371001 0.33371001 0.50000000 1\n O O14 1 0.00000000 0.66628999 0.50000000 1\n O O15 1 0.00000000 0.66628999 0.00000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 7, 7, 4 ], "pseudopotential_md5": [ "9260f71663173a4ca5a763931b7ca0c9", "71eb38186aae5de00092c739eca2551f", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.1505516888167384, 0, -9.115915304321363e-29 ], [ 0, 3.1505516888000904, -1.5789228464518187e-28 ], [ 9.115915304321363e-29, -1.5789228464518191e-28, 3.2075441721952 ] ], "dte": [ [ [ -5.119682455756447e-12, -1.0180893811669909, 0 ], [ -1.0180893811669909, -1.706079721941478e-12, 0 ], [ 0, 0, 0 ] ], [ [ -1.0180893811669909, -1.706301766546403e-12, 0 ], [ -1.706079721941478e-12, 1.01808938116305, 0 ], [ 0, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 16, "MP_id": "mp-19219", "formula": "Li3VO4", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pmn2_1", "space_group_number": 31, "input_params": { "structure": "# generated using pymatgen\ndata_Li3VO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.38289285\n_cell_length_b 5.50061134\n_cell_length_c 5.03147253\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3VO4\n_chemical_formula_sum 'Li6 V2 O8'\n_cell_volume 176.65405860\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.24757082 0.66856761 0.00880752 1\n Li Li1 1 0.25242918 0.33143239 0.50880752 1\n Li Li2 1 0.74757082 0.33143239 0.50880752 1\n Li Li3 1 0.75242918 0.66856761 0.00880752 1\n Li Li4 1 0.50000000 0.16510043 0.00928680 1\n Li Li5 1 0.00000000 0.83489957 0.50928680 1\n V V6 1 0.00000000 0.17049966 0.00117173 1\n V V7 1 0.50000000 0.82950034 0.50117173 1\n O O8 1 0.22401659 0.31966241 0.11074439 1\n O O9 1 0.00000000 0.17355010 0.65716465 1\n O O10 1 0.77598341 0.31966241 0.11074439 1\n O O11 1 0.27598341 0.68033759 0.61074439 1\n O O12 1 0.72401659 0.68033759 0.61074439 1\n O O13 1 0.50000000 0.12929878 0.60907300 1\n O O14 1 0.00000000 0.87070122 0.10907300 1\n O O15 1 0.50000000 0.82644990 0.15716465 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 6, 6 ], "pseudopotential_md5": [ "95920038c34b571d4602d3c8edc376fd", "60d5c9d44949638b2e1ea75987df6626", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.2138518072396787, 0, 0 ], [ 0, 3.093669167029434, 0 ], [ 0, 0, 3.282046726980695 ] ], "dte": [ [ [ 0, 0, 1.9052663063786333 ], [ 0, 0, 0 ], [ 1.9052663063786333, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 1.7306340630184827 ], [ 0, 1.7306340630184827, 0 ] ], [ [ 1.9052663063786333, 0, 0 ], [ 0, 1.7306340630184827, 0 ], [ 0, 0, -2.2986527339247496 ] ] ] } },{ "nsites": 16, "MP_id": "mp-28027", "formula": "AsF3", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pna2_1", "space_group_number": 33, "input_params": { "structure": "# generated using pymatgen\ndata_AsF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.01800000\n_cell_length_b 5.20500000\n_cell_length_c 7.31500000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsF3\n_chemical_formula_sum 'As4 F12'\n_cell_volume 267.20736735\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.21380000 0.46620000 0.75000000 1\n As As1 1 0.78620000 0.53380000 0.25000000 1\n As As2 1 0.71380000 0.03380000 0.75000000 1\n As As3 1 0.28620000 0.96620000 0.25000000 1\n F F4 1 0.32080000 0.20440000 0.64930000 1\n F F5 1 0.67920000 0.79560000 0.14930000 1\n F F6 1 0.82080000 0.29560000 0.64930000 1\n F F7 1 0.17920000 0.70440000 0.14930000 1\n F F8 1 0.07360000 0.00500000 0.30650000 1\n F F9 1 0.92640000 0.99500000 0.80650000 1\n F F10 1 0.57360000 0.49500000 0.30650000 1\n F F11 1 0.42640000 0.50500000 0.80650000 1\n F F12 1 0.30770000 0.12600000 0.04900000 1\n F F13 1 0.69230000 0.87400000 0.54900000 1\n F F14 1 0.80770000 0.37400000 0.04900000 1\n F F15 1 0.19230000 0.62600000 0.54900000 1\n", "ecut": 38, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 7, 5 ], "pseudopotential_md5": [ "b7c975bd6799af77a50e149053ff0ea6", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 2.1108039107746253, 0, 0 ], [ 0, 2.176542606025011, 0 ], [ 0, 0, 2.200135215388426 ] ], "dte": [ [ [ 0, 0, -0.22347048632298813 ], [ 0, 0, 0 ], [ -0.22347048632298802, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0.4868189997145375 ], [ 0, 0.48681899971453735, 0 ] ], [ [ -0.22347048632298813, 0, 0 ], [ 0, 0.48681899971453735, 0 ], [ 0, 0, 1.462323153281374 ] ] ] } },{ "nsites": 16, "MP_id": "mp-3427", "formula": "LiAlO2", "crystal_system": "tetragonal", "point_group": "422", "space_group": "P4_12_12", "space_group_number": 92, "input_params": { "structure": "# generated using pymatgen\ndata_LiAlO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.17000000\n_cell_length_b 5.17000000\n_cell_length_c 6.29500000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiAlO2\n_chemical_formula_sum 'Li4 Al4 O8'\n_cell_volume 168.25842550\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.68900000 0.31100000 0.25000000 1\n Li Li1 1 0.18900000 0.18900000 0.50000000 1\n Li Li2 1 0.31100000 0.68900000 0.75000000 1\n Li Li3 1 0.81100000 0.81100000 0.00000000 1\n Al Al4 1 0.82400000 0.82400000 0.50000000 1\n Al Al5 1 0.67600000 0.32400000 0.75000000 1\n Al Al6 1 0.32400000 0.67600000 0.25000000 1\n Al Al7 1 0.17600000 0.17600000 0.00000000 1\n O O8 1 0.28900000 0.33500000 0.22800000 1\n O O9 1 0.16500000 0.78900000 0.47800000 1\n O O10 1 0.78900000 0.16500000 0.52200000 1\n O O11 1 0.83500000 0.21100000 0.97800000 1\n O O12 1 0.21100000 0.83500000 0.02200000 1\n O O13 1 0.66500000 0.71100000 0.27200000 1\n O O14 1 0.33500000 0.28900000 0.77200000 1\n O O15 1 0.71100000 0.66500000 0.72800000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 6, 5 ], "pseudopotential_md5": [ "95920038c34b571d4602d3c8edc376fd", "78862c5e78a128cf554d81281cb3e435", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.774615752063739, 0, 0 ], [ 0, 2.774615752063739, 0 ], [ 0, 0, 2.7013160740875612 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 6.979973353991124e-13 ], [ 0, 6.979974143978291e-13, 0 ] ], [ [ 0, 0, 6.979973353991124e-13 ], [ 0, 0, 0 ], [ 6.979974143978291e-13, 0, 0 ] ], [ [ 0, 6.979973353991121e-13, 0 ], [ 6.979973353991121e-13, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 16, "MP_id": "mp-9197", "formula": "Li3AsO4", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pmn2_1", "space_group_number": 31, "input_params": { "structure": "# generated using pymatgen\ndata_Li3AsO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.28560000\n_cell_length_b 5.39020000\n_cell_length_c 4.96160000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3AsO4\n_chemical_formula_sum 'Li6 As2 O8'\n_cell_volume 168.10218898\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.50000000 0.16420000 0.01700000 1\n Li Li1 1 0.00000000 0.83580000 0.51700000 1\n Li Li2 1 0.25010000 0.67290000 0.00410000 1\n Li Li3 1 0.24990000 0.32710000 0.50410000 1\n Li Li4 1 0.75010000 0.32710000 0.50410000 1\n Li Li5 1 0.74990000 0.67290000 0.00410000 1\n As As6 1 0.50000000 0.82980000 0.50000000 1\n As As7 1 0.00000000 0.17020000 0.00000000 1\n O O8 1 0.00000000 0.17580000 0.65230000 1\n O O9 1 0.50000000 0.82420000 0.15230000 1\n O O10 1 0.21940000 0.31920000 0.10620000 1\n O O11 1 0.28060000 0.68080000 0.60620000 1\n O O12 1 0.71940000 0.68080000 0.60620000 1\n O O13 1 0.78060000 0.31920000 0.10620000 1\n O O14 1 0.00000000 0.87540000 0.10330000 1\n O O15 1 0.50000000 0.12460000 0.60330000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 6, 6 ], "pseudopotential_md5": [ "95920038c34b571d4602d3c8edc376fd", "b7c975bd6799af77a50e149053ff0ea6", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.748756204990916, 0, 0 ], [ 0, 2.730682825825866, 0 ], [ 0, 0, 2.8369617066842356 ] ], "dte": [ [ [ 0, 0, 0.030002442248076567 ], [ 0, 0, 0 ], [ 0.030002442248076567, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0.3491287036031968 ], [ 0, 0.3491287036031968, 0 ] ], [ [ 0.030002442248076567, 0, 0 ], [ 0, 0.3491287036031968, 0 ], [ 0, 0, 0.18725209042766605 ] ] ] } },{ "nsites": 16, "MP_id": "mp-13725", "formula": "Li3PO4", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pmn2_1", "space_group_number": 31, "input_params": { "structure": "# generated using pymatgen\ndata_Li3PO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.11500000\n_cell_length_b 5.23940000\n_cell_length_c 4.85540000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3PO4\n_chemical_formula_sum 'Li6 P2 O8'\n_cell_volume 155.56182558\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.00000000 0.84280000 0.51070000 1\n Li Li1 1 0.50000000 0.15720000 0.01070000 1\n Li Li2 1 0.25190000 0.32770000 0.51400000 1\n Li Li3 1 0.24810000 0.67230000 0.01400000 1\n Li Li4 1 0.75190000 0.67230000 0.01400000 1\n Li Li5 1 0.74810000 0.32770000 0.51400000 1\n P P6 1 0.50000000 0.82430000 0.50000000 1\n P P7 1 0.00000000 0.17570000 0.00000000 1\n O O8 1 0.79223000 0.31324000 0.10390000 1\n O O9 1 0.50000000 0.10520000 0.59960000 1\n O O10 1 0.50000000 0.81860000 0.18280000 1\n O O11 1 0.00000000 0.18140000 0.68280000 1\n O O12 1 0.29223000 0.68676000 0.60390000 1\n O O13 1 0.20777000 0.31324000 0.10390000 1\n O O14 1 0.00000000 0.89480000 0.09960000 1\n O O15 1 0.70777000 0.68676000 0.60390000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 6, 6 ], "pseudopotential_md5": [ "95920038c34b571d4602d3c8edc376fd", "8f0c7b8a958a80a8fb54c5edbccaafb8", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.53886548019404, 0, 0 ], [ 0, 2.522014923284626, 0 ], [ 0, 0, 2.5655381272818616 ] ], "dte": [ [ [ 0, 0, 0.09772943223381195 ], [ 0, 0, 0 ], [ 0.09772943223381197, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0.20677359195088446 ], [ 0, 0.20677359195088446, 0 ] ], [ [ 0.09772943223381197, 0, 0 ], [ 0, 0.20677359195088446, 0 ], [ 0, 0, 0.2059507667976528 ] ] ] } },{ "nsites": 16, "MP_id": "mp-624234", "formula": "TePb2O5", "crystal_system": "triclinic", "point_group": "1", "space_group": "P1", "space_group_number": 1, "input_params": { "structure": "# generated using pymatgen\ndata_TePb2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.71400015\n_cell_length_b 7.14551648\n_cell_length_c 7.26713100\n_cell_angle_alpha 62.89462829\n_cell_angle_beta 66.84997918\n_cell_angle_gamma 66.43237939\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TePb2O5\n_chemical_formula_sum 'Te2 Pb4 O10'\n_cell_volume 233.86174829\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.05544400 0.21286300 0.69038300 1\n Te Te1 1 0.04386600 0.72210900 0.18682800 1\n Pb Pb2 1 0.38037300 0.54058100 0.68028100 1\n Pb Pb3 1 0.72216400 0.89682200 0.68309300 1\n Pb Pb4 1 0.40151700 0.03427700 0.18470000 1\n Pb Pb5 1 0.70770300 0.39586900 0.17586600 1\n O O6 1 0.27322700 0.70358800 0.32266600 1\n O O7 1 0.03377200 0.40367200 0.80967300 1\n O O8 1 0.79296700 0.74369300 0.05258400 1\n O O9 1 0.69888000 0.20377600 0.81967700 1\n O O10 1 0.74698300 0.89892900 0.31865300 1\n O O11 1 0.40804300 0.24405800 0.54821900 1\n O O12 1 0.30504600 0.50326800 0.04932800 1\n O O13 1 0.13582200 0.01165600 0.55100200 1\n O O14 1 0.16790700 0.97401900 0.95347800 1\n O O15 1 0.90995100 0.46951300 0.44560800 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 5, 5 ], "pseudopotential_md5": [ "9bb5366eae1a3c4e0525d0dc9941a6c5", "f3e4d22595fe0a0fe89ff4a376f9cf5c", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 6.378824478444643, 0.0017853520400370748, 0.03934755233948524 ], [ 0.0017853520400366446, 5.914268492829072, -0.056671755443812255 ], [ 0.0393475523394855, -0.05667175544381209, 6.377964071556875 ] ], "dte": [ [ [ 2.7242863957578156, 6.935913899725675, 0.8069708020302213 ], [ 6.935913899725672, 0.4289970684776689, 1.9840500534923426 ], [ 0.8069708020302221, 1.984050053492344, 4.594672071960227 ] ], [ [ 6.935913899725672, 0.42899706847766794, 1.9840500534923418 ], [ 0.42899706847766716, -5.313945742451609, -4.646499097869242 ], [ 1.9840500534923418, -4.646499097869242, -6.239217138795817 ] ], [ [ 0.8069708020302221, 1.9840500534923418, 4.594672071960227 ], [ 1.9840500534923418, -4.646499097869242, -6.239217138795816 ], [ 4.594672071960227, -6.239217138795816, 12.337852786543975 ] ] ] } },{ "nsites": 16, "MP_id": "mp-752676", "formula": "TiBi2O5", "crystal_system": "monoclinic", "point_group": "m", "space_group": "Cc", "space_group_number": 9, "input_params": { "structure": "# generated using pymatgen\ndata_TiBi2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.61366003\n_cell_length_b 5.69371800\n_cell_length_c 8.45292044\n_cell_angle_alpha 109.68142319\n_cell_angle_beta 90.00129380\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiBi2O5\n_chemical_formula_sum 'Ti2 Bi4 O10'\n_cell_volume 254.39347672\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.22689800 0.96647600 0.34474500 1\n Bi Bi1 1 0.72689800 0.37826900 0.34474500 1\n Bi Bi2 1 0.23015600 0.62478200 0.66218500 1\n Bi Bi3 1 0.73015600 0.03740300 0.66218500 1\n O O4 1 0.34526100 0.24651300 0.19438800 1\n O O5 1 0.84526100 0.94787500 0.19438800 1\n O O6 1 0.50751100 0.23564600 0.50652300 1\n O O7 1 0.00751100 0.27087700 0.50652300 1\n O O8 1 0.00962200 0.76930400 0.50118100 1\n O O9 1 0.50962200 0.73187700 0.50118100 1\n O O10 1 0.34881700 0.05200900 0.81475700 1\n O O11 1 0.84881700 0.76274800 0.81475700 1\n O O12 1 0.45791300 0.58103500 0.00017500 1\n O O13 1 0.95791300 0.41914000 0.00017500 1\n Ti Ti14 1 0.27363300 0.31048600 0.00300600 1\n Ti Ti15 1 0.77363300 0.69252000 0.00300600 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 6, 4 ], "pseudopotential_md5": [ "5205ca6ceb0b9f71438cc255d5469edc", "6a67bb186574a0a5520a65058db4c223", "885941e06f6990d6ee519109f9be668e" ] }, "dte_output": { "eps_inf": [ [ 5.6465185923688646, -4.440892098500626e-16, 0.0005412610046826168 ], [ -8.836375020923266e-16, 5.757514857462464, -3.8039639966585653e-20 ], [ 0.0005412610046826168, -2.710505431213761e-20, 5.648080740576161 ] ], "dte": [ [ [ -0.5608073847680867, 0.0010300859137990673, -4.403023370431489 ], [ 0.0010300859137991273, 0.3068794203713933, -0.006615211898495319 ], [ -4.403023370431488, -0.006615211898495183, 0.18028949757064858 ] ], [ [ 0.0010300859137990488, 0.30687942037139326, -0.006615211898494656 ], [ 0.30687942037139326, 0.0004996523156020771, -5.623891440292466 ], [ -0.006615211898495567, -5.623891440292466, 0.00008309060793441493 ] ], [ [ -4.403023370431488, -0.006615211898495183, 0.1802894975706486 ], [ -0.006615211898495515, -5.623891440292464, 0.00008309060793443464 ], [ 0.1802894975706486, 0.00008309060793441714, 3.614070728861047 ] ] ] } },{ "nsites": 18, "MP_id": "mp-632684", "formula": "NaPH3NO3", "crystal_system": "hexagonal", "point_group": "6", "space_group": "P6_3", "space_group_number": 173, "input_params": { "structure": "# generated using pymatgen\ndata_NaPH3NO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.77300015\n_cell_length_b 5.77300015\n_cell_length_c 6.03100000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaPH3NO3\n_chemical_formula_sum 'Na2 P2 H6 N2 O6'\n_cell_volume 174.06966663\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.00000000 0.00000000 0.50000000 1\n Na Na1 1 0.00000000 0.00000000 0.00000000 1\n P P2 1 0.66666667 0.33333333 0.81210000 1\n P P3 1 0.33333333 0.66666667 0.31210000 1\n H H4 1 0.83900000 0.48700000 0.15800000 1\n H H5 1 0.64800000 0.16100000 0.15800000 1\n H H6 1 0.51300000 0.35200000 0.15800000 1\n H H7 1 0.16100000 0.51300000 0.65800000 1\n H H8 1 0.35200000 0.83900000 0.65800000 1\n H H9 1 0.48700000 0.64800000 0.65800000 1\n N N10 1 0.66666667 0.33333333 0.10590000 1\n N N11 1 0.33333333 0.66666667 0.60590000 1\n O O12 1 0.37530000 0.15120000 0.75140000 1\n O O13 1 0.77590000 0.62470000 0.75140000 1\n O O14 1 0.84880000 0.22410000 0.75140000 1\n O O15 1 0.62470000 0.84880000 0.25140000 1\n O O16 1 0.22410000 0.37530000 0.25140000 1\n O O17 1 0.15120000 0.77590000 0.25140000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 6, 6, 5 ], "pseudopotential_md5": [ "46c0edc0dbb85158a81fb84cd55fe3e3", "8f0c7b8a958a80a8fb54c5edbccaafb8", "0fc3e6344aabf33cd3c7209e54d0eebd", "e138216fe41ba3e27e637b05d9f4fd1d", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.4880085667414766, -7.87523659285579e-12, 0 ], [ -7.874811913666235e-12, 2.488008566749073, 0 ], [ 0, 0, 2.384787920302516 ] ], "dte": [ [ [ 0, 0, 0.4340927834528062 ], [ 0, 0, 3.180367214096053e-12 ], [ 0.4340927834528062, 3.180367214096053e-12, 0 ] ], [ [ 0, 0, 3.1803592342393812e-12 ], [ 0, 0, 0.43409278346134716 ], [ 3.180346979852186e-12, 0.43409278346134716, 0 ] ], [ [ 0.4340927834528062, 3.1803617610360347e-12, 0 ], [ 3.180346979852186e-12, 0.434092783461347, 0 ], [ 0, 0, 0.8444530027238224 ] ] ] } },{ "nsites": 18, "MP_id": "mp-38322", "formula": "Mg(IO3)2", "crystal_system": "monoclinic", "point_group": "2", "space_group": "P2_1", "space_group_number": 4, "input_params": { "structure": "# generated using pymatgen\ndata_Mg(IO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.47770000\n_cell_length_b 5.47770000\n_cell_length_c 9.48765500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg(IO3)2\n_chemical_formula_sum 'Mg2 I4 O12'\n_cell_volume 284.67896009\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.25000000 0.01900000 0.25000000 1\n Mg Mg1 1 0.75000000 0.51900000 0.75000000 1\n I I2 1 0.25000000 0.00000000 0.91666700 1\n I I3 1 0.75000000 0.50000000 0.08333300 1\n I I4 1 0.75000000 0.00000000 0.41666700 1\n I I5 1 0.25000000 0.50000000 0.58333300 1\n O O6 1 0.45400000 0.83800000 0.79800000 1\n O O7 1 0.32600000 0.83800000 0.07800000 1\n O O8 1 0.03000000 0.33800000 0.12600000 1\n O O9 1 0.97000000 0.83800000 0.87400000 1\n O O10 1 0.95400000 0.83800000 0.29800000 1\n O O11 1 0.82600000 0.83800000 0.57800000 1\n O O12 1 0.67400000 0.33800000 0.92200000 1\n O O13 1 0.54600000 0.33800000 0.20200000 1\n O O14 1 0.53000000 0.33800000 0.62600000 1\n O O15 1 0.47000000 0.83800000 0.37400000 1\n O O16 1 0.17400000 0.33800000 0.42200000 1\n O O17 1 0.04600000 0.33800000 0.70200000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 4 ], "pseudopotential_md5": [ "68e56088aa70f21e7fa64900e21985d4", "5ef4a49740ca641f136ea9d6dc184ba3", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.733839807697423, 0, -0.0007080767657583738 ], [ 0, 3.3824187192040704, 0 ], [ -0.0007080767657583738, 0, 3.747019403326251 ] ], "dte": [ [ [ 0, 9.980991786665905, 0 ], [ 9.980991786665905, 0, -0.12871991482816952 ], [ 0, -0.12871991482816952, 0 ] ], [ [ 9.980991786665905, 0, -0.12871991482816952 ], [ 0, 12.098745077495765, 0 ], [ -0.12871991482816952, 0, 10.373175322721707 ] ], [ [ 0, -0.12871991482816952, 0 ], [ -0.1287199148281695, 0, 10.373175322721707 ], [ 0, 10.373175322721707, 0 ] ] ] } },{ "nsites": 18, "MP_id": "mp-28513", "formula": "Pb(ClO3)2", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Fdd2", "space_group_number": 43, "input_params": { "structure": "# generated using pymatgen\ndata_Pb(ClO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.91136939\n_cell_length_b 6.91136939\n_cell_length_c 7.33743675\n_cell_angle_alpha 106.48867244\n_cell_angle_beta 106.48867244\n_cell_angle_gamma 113.41288381\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb(ClO3)2\n_chemical_formula_sum 'Pb2 Cl4 O12'\n_cell_volume 275.30033428\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cl Cl0 1 0.97230000 0.36510000 0.95620000 1\n Cl Cl1 1 0.40890000 0.01610000 0.04380000 1\n Cl Cl2 1 0.61510000 0.72230000 0.45620000 1\n Cl Cl3 1 0.26610000 0.15890000 0.54380000 1\n O O4 1 0.86500000 0.11900000 0.91400000 1\n O O5 1 0.20500000 0.95100000 0.08600000 1\n O O6 1 0.36900000 0.61500000 0.41400000 1\n O O7 1 0.20100000 0.95500000 0.58600000 1\n O O8 1 0.61700000 0.59500000 0.25400000 1\n O O9 1 0.34100000 0.36300000 0.74600000 1\n O O10 1 0.03700000 0.11900000 0.38800000 1\n O O11 1 0.73100000 0.64900000 0.61200000 1\n O O12 1 0.36900000 0.78700000 0.88800000 1\n O O13 1 0.89900000 0.48100000 0.11200000 1\n O O14 1 0.61300000 0.09100000 0.24600000 1\n O O15 1 0.84500000 0.36700000 0.75400000 1\n Pb Pb16 1 0.75000000 0.75000000 0.00000000 1\n Pb Pb17 1 0.00000000 0.50000000 0.50000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 6, 5 ], "pseudopotential_md5": [ "4639aca3c71f2d7b4f16ff36478bfd25", "6a67bb186574a0a5520a65058db4c223", "f3e4d22595fe0a0fe89ff4a376f9cf5c" ] }, "dte_output": { "eps_inf": [ [ 3.4201402683236264, 0, 2.220446049250313e-16 ], [ 0, 3.598830811341698, -4.440892098500626e-16 ], [ 4.440892098500626e-16, -3.486377852039884e-16, 3.2293407908072496 ] ], "dte": [ [ [ 0, -0.0003402352450899745, 0.2716795951169773 ], [ -0.00034023524508998166, 0, 0 ], [ 0.2716795951169773, 0, 0 ] ], [ [ -0.00034023524508998166, 0, 0 ], [ 0, 0, -0.042495897009982034 ], [ 0, -0.04249589700998201, 0.0002620666300010734 ] ], [ [ 0.2716795951169773, 0, 0 ], [ 0, -0.042495897009982034, 0.00026206663000107614 ], [ 0, 0.0002620666300010673, -0.31416989694372965 ] ] ] } },{ "nsites": 18, "MP_id": "mp-510293", "formula": "Pb3SeO5", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Cmc2_1", "space_group_number": 36, "input_params": { "structure": "# generated using pymatgen\ndata_Pb3SeO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.75270000\n_cell_length_b 7.51367319\n_cell_length_c 7.51367319\n_cell_angle_alpha 91.04068348\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb3SeO5\n_chemical_formula_sum 'Pb6 Se2 O10'\n_cell_volume 324.71674606\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O0 1 0.95300000 0.86570000 0.86370000 1\n O O1 1 0.45300000 0.13430000 0.13630000 1\n O O2 1 0.95300000 0.13630000 0.13430000 1\n O O3 1 0.45300000 0.86370000 0.86570000 1\n O O4 1 0.23600000 0.77630000 0.22370000 1\n O O5 1 0.73600000 0.22370000 0.77630000 1\n O O6 1 0.27800000 0.44300000 0.30100000 1\n O O7 1 0.77800000 0.55700000 0.69900000 1\n O O8 1 0.27800000 0.69900000 0.55700000 1\n O O9 1 0.77800000 0.30100000 0.44300000 1\n Pb Pb10 1 0.18630000 0.11773000 0.88227000 1\n Pb Pb11 1 0.68630000 0.88227000 0.11773000 1\n Pb Pb12 1 0.19030000 0.64024000 0.86446000 1\n Pb Pb13 1 0.69030000 0.35976000 0.13554000 1\n Pb Pb14 1 0.19030000 0.13554000 0.35976000 1\n Pb Pb15 1 0.69030000 0.86446000 0.64024000 1\n Se Se16 1 0.13810000 0.63050000 0.36950000 1\n Se Se17 1 0.63810000 0.36950000 0.63050000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 5, 5 ], "pseudopotential_md5": [ "6a67bb186574a0a5520a65058db4c223", "f3e4d22595fe0a0fe89ff4a376f9cf5c", "fa0729850e676065240795e36d739da6" ] }, "dte_output": { "eps_inf": [ [ 5.532481028542959, 0, 6.345207631997154e-30 ], [ 0, 5.364960323281779, 6.461517364812609e-30 ], [ 6.34520763199715e-30, 6.461517364812607e-30, 5.224806771375083 ] ], "dte": [ [ [ 0, 0, 4.299454013625607 ], [ 0, 0, 0 ], [ 4.299454013625609, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 3.138549948129961 ], [ 0, 3.138549948129962, 0 ] ], [ [ 4.299454013625609, 0, 0 ], [ 0, 3.138549948129962, 0 ], [ 0, 0, 11.65741073447878 ] ] ] } },{ "nsites": 18, "MP_id": "mp-556489", "formula": "Ta2SnO6", "crystal_system": "monoclinic", "point_group": "m", "space_group": "Cc", "space_group_number": 9, "input_params": { "structure": "# generated using pymatgen\ndata_Ta2SnO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87199991\n_cell_length_b 5.54800015\n_cell_length_c 8.89650384\n_cell_angle_alpha 90.56745256\n_cell_angle_beta 105.89143349\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta2SnO6\n_chemical_formula_sum 'Ta4 Sn2 O12'\n_cell_volume 231.26869090\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O0 1 0.38830000 0.57820000 0.71780000 1\n O O1 1 0.59430000 0.43810000 0.28540000 1\n O O2 1 0.14800000 0.36010000 0.43660000 1\n O O3 1 0.32950000 0.07820000 0.71780000 1\n O O4 1 0.99440000 0.58930000 0.14220000 1\n O O5 1 0.01890000 0.39670000 0.85500000 1\n O O6 1 0.14780000 0.08930000 0.14220000 1\n O O7 1 0.83710000 0.65100000 0.56080000 1\n O O8 1 0.83610000 0.89670000 0.85500000 1\n O O9 1 0.28860000 0.86010000 0.43660000 1\n O O10 1 0.72370000 0.15100000 0.56080000 1\n O O11 1 0.69110000 0.93810000 0.28540000 1\n Sn Sn12 1 0.22670000 0.73220000 0.99440000 1\n Sn Sn13 1 0.76770000 0.23220000 0.99440000 1\n Ta Ta14 1 0.41550000 0.16100000 0.34060000 1\n Ta Ta15 1 0.92510000 0.66100000 0.34060000 1\n Ta Ta16 1 0.07620000 0.32570000 0.66140000 1\n Ta Ta17 1 0.58520000 0.82570000 0.66140000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 6, 4 ], "pseudopotential_md5": [ "6a67bb186574a0a5520a65058db4c223", "f84a115f23f9b72bbf9f1e82f94244d9", "61ae21bc5ac1cb7e98efd27bc088f0ac" ] }, "dte_output": { "eps_inf": [ [ 6.345790527589832, 0, 0.5896297755808682 ], [ 0, 5.946567202517327, 0 ], [ 0.589629775580868, 0, 6.308790676120212 ] ], "dte": [ [ [ 0.5027792036369717, -0.003511504376861242, 2.948670353265094 ], [ -0.0035115043768612383, -1.7599574577729569, 0.013306433455445202 ], [ 2.948670353265094, 0.01330643345544534, 2.8192621472346096 ] ], [ [ -0.0035115043768612717, -1.7599574577729573, 0.01330643345544557 ], [ -1.7599574577729573, -0.0068523818515231006, -0.3712249503826343 ], [ 0.013306433455445235, -0.37122495038263426, 0.003197708547323248 ] ], [ [ 2.9486703532650944, 0.01330643345544534, 2.81926214723461 ], [ 0.013306433455445075, -0.37122495038263426, 0.003197708547323276 ], [ 2.81926214723461, 0.00319770854732309, 4.279138213766437 ] ] ] } },{ "nsites": 16, "MP_id": "mp-557391", "formula": "Na2Ca2(CO3)3", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Amm2", "space_group_number": 38, "input_params": { "structure": "# generated using pymatgen\ndata_Na2Ca2(CO3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.94700000\n_cell_length_b 6.56179648\n_cell_length_c 6.56179648\n_cell_angle_alpha 114.41202988\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2Ca2(CO3)3\n_chemical_formula_sum 'Na2 Ca2 C3 O9'\n_cell_volume 193.96063285\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C0 1 0.00000000 0.87360000 0.46580000 1\n C C1 1 0.00000000 0.46580000 0.87360000 1\n C C2 1 0.50000000 0.22530000 0.22530000 1\n Ca Ca3 1 0.50000000 0.21659000 0.78341000 1\n Ca Ca4 1 0.50000000 0.78341000 0.21659000 1\n Na Na5 1 0.00000000 0.92630000 0.92630000 1\n Na Na6 1 0.50000000 0.61220000 0.61220000 1\n O O7 1 0.50000000 0.41240000 0.20980000 1\n O O8 1 0.50000000 0.20980000 0.41240000 1\n O O9 1 0.00000000 0.87570000 0.27270000 1\n O O10 1 0.50000000 0.04150000 0.04150000 1\n O O11 1 0.00000000 0.27270000 0.87570000 1\n O O12 1 0.22610000 0.86960000 0.56080000 1\n O O13 1 0.77390000 0.56080000 0.86960000 1\n O O14 1 0.77390000 0.86960000 0.56080000 1\n O O15 1 0.22610000 0.56080000 0.86960000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 5, 5 ], "pseudopotential_md5": [ "a4a92a0bb4cfffbb3bfd05b847481190", "50b0346df8142885c905516f5c91f0f7", "46c0edc0dbb85158a81fb84cd55fe3e3", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.634711971997939, -2.392843236555083e-30, 0 ], [ -2.392843236555084e-30, 2.6385972846723393, 0 ], [ 0, 0, 2.5099705198451323 ] ], "dte": [ [ [ 0, 0, 1.2576614515860403 ], [ 0, 0, 0 ], [ 1.2576614515860403, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0.410645143037192 ], [ 0, 0.41064514303719085, 0 ] ], [ [ 1.2576614515860403, 0, 0 ], [ 0, 0.41064514303719124, 0 ], [ 0, 0, -1.6651237364540656 ] ] ] } },{ "nsites": 18, "MP_id": "mp-30927", "formula": "CsAs4F13", "crystal_system": "tetragonal", "point_group": "-4", "space_group": "I-4", "space_group_number": 82, "input_params": { "structure": "# generated using pymatgen\ndata_CsAs4F13\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.72600000\n_cell_length_b 7.55533461\n_cell_length_c 7.55533461\n_cell_angle_alpha 101.42752350\n_cell_angle_beta 116.43075796\n_cell_angle_gamma 63.56924204\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsAs4F13\n_chemical_formula_sum 'Cs1 As4 F13'\n_cell_volume 307.87129679\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.18057000 0.28858000 0.67836000 1\n As As1 1 0.49779000 0.32164000 0.28858000 1\n As As2 1 0.53085000 0.67836000 0.71142000 1\n As As3 1 0.79079000 0.71142000 0.32164000 1\n Cs Cs4 1 0.00000000 0.00000000 0.00000000 1\n F F5 1 0.16110000 0.26620000 0.44000000 1\n F F6 1 0.27890000 0.56000000 0.26620000 1\n F F7 1 0.57270000 0.44000000 0.73380000 1\n F F8 1 0.98730000 0.73380000 0.56000000 1\n F F9 1 0.04920000 0.12680000 0.64560000 1\n F F10 1 0.75000000 0.50000000 0.50000000 1\n F F11 1 0.80420000 0.90960000 0.24440000 1\n F F12 1 0.44020000 0.75560000 0.90960000 1\n F F13 1 0.28620000 0.24440000 0.09040000 1\n F F14 1 0.46940000 0.09040000 0.75560000 1\n F F15 1 0.53040000 0.87320000 0.35440000 1\n F F16 1 0.82400000 0.64560000 0.87320000 1\n F F17 1 0.59640000 0.35440000 0.12680000 1\n", "ecut": 38, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 4, 3, 3 ], "pseudopotential_md5": [ "b7c975bd6799af77a50e149053ff0ea6", "b11fa3629c17689e64a0be5b0bb44663", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 2.321820249618124, 2.220446049250313e-16, 1.1102230246251565e-16 ], [ 4.440892098500626e-16, 2.3218202496181237, 0 ], [ 1.5392831454343115e-16, -1.116370330206308e-16, 2.384326785920398 ] ], "dte": [ [ [ 0, 0, -0.6978310259921517 ], [ 0, 0, 0.3808133994944859 ], [ -0.6978310259921517, 0.3808133994944859, 0.002653383192222569 ] ], [ [ 0, 0, 0.38081339949448595 ], [ 0, 0, 0.6959145215473205 ], [ 0.3808133994944859, 0.6959145215473205, 0.0013279831285921576 ] ], [ [ -0.697831025992152, 0.38081339949448595, 0.0026533831922226636 ], [ 0.38081339949448595, 0.695914521547321, 0.0013279831285924273 ], [ 0.0026533831922223505, 0.0013279831285924585, -0.002151372584223029 ] ] ] } },{ "nsites": 16, "MP_id": "mp-553887", "formula": "NaV2Bi3O10", "crystal_system": "triclinic", "point_group": "1", "space_group": "P1", "space_group_number": 1, "input_params": { "structure": "# generated using pymatgen\ndata_NaV2Bi3O10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.65677313\n_cell_length_b 7.10423277\n_cell_length_c 7.19869768\n_cell_angle_alpha 68.76335233\n_cell_angle_beta 85.48882389\n_cell_angle_gamma 68.73018295\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaV2Bi3O10\n_chemical_formula_sum 'Na1 V2 Bi3 O10'\n_cell_volume 250.81743400\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.91244232 0.95583113 0.52446353 1\n V V1 1 0.25862321 0.31557229 0.61788746 1\n V V2 1 0.67230575 0.60498898 0.92824203 1\n Bi Bi3 1 0.02249696 0.97070681 0.02292079 1\n Bi Bi4 1 0.56560609 0.66106142 0.40516407 1\n Bi Bi5 1 0.38806445 0.23557464 0.15642109 1\n O O6 1 0.41059928 0.66783116 0.07339629 1\n O O7 1 0.22525502 0.57891865 0.58253707 1\n O O8 1 0.91151154 0.64637632 0.01497370 1\n O O9 1 0.72301786 0.93653632 0.24620400 1\n O O10 1 0.98742000 0.30047773 0.54929409 1\n O O11 1 0.74645434 0.32636398 0.98483500 1\n O O12 1 0.33319516 0.15293793 0.87391212 1\n O O13 1 0.61009044 0.74655799 0.67316104 1\n O O14 1 0.49846633 0.23796017 0.46305430 1\n O O15 1 0.21785126 0.97070449 0.27663342 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 5, 5 ], "pseudopotential_md5": [ "46c0edc0dbb85158a81fb84cd55fe3e3", "60d5c9d44949638b2e1ea75987df6626", "5205ca6ceb0b9f71438cc255d5469edc", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 5.04644765060665, 0.332183789831936, -0.186442669049358 ], [ 0.332183789831936, 4.87090160862428, -0.0282844309835059 ], [ -0.186442669049358, -0.0282844309835055, 5.25576649898186 ] ], "dte": [ [ [ -3.753721703863052, -1.0389705310120805, 2.5121156456023015 ], [ -1.0389705310120805, -2.608232578378045, -1.179046693491489 ], [ 2.5121156456023015, -1.179046693491489, -0.15591286895000694 ] ], [ [ -1.0389705310120805, -2.608232578378045, -1.179046693491489 ], [ -2.608232578378045, -5.668532203510258, 1.0873366416415147 ], [ -1.179046693491489, 1.0873366416415147, 2.201584975320536 ] ], [ [ 2.5121156456023015, -1.179046693491489, -0.15591286895000694 ], [ -1.179046693491489, 1.0873366416415147, 2.201584975320536 ], [ -0.15591286895000672, 2.201584975320536, 1.198221031435568 ] ] ] } },{ "nsites": 20, "MP_id": "mp-4906", "formula": "Te2SO7", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pmn2_1", "space_group_number": 31, "input_params": { "structure": "# generated using pymatgen\ndata_Te2SO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.87980000\n_cell_length_b 6.93700000\n_cell_length_c 4.65350000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te2SO7\n_chemical_formula_sum 'Te4 S2 O14'\n_cell_volume 286.65174969\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.69870000 0.32180000 0.75000000 1\n Te Te1 1 0.80130000 0.67820000 0.25000000 1\n Te Te2 1 0.19870000 0.67820000 0.25000000 1\n Te Te3 1 0.30130000 0.32180000 0.75000000 1\n S S4 1 0.50000000 0.01820000 0.17100000 1\n S S5 1 0.00000000 0.98180000 0.67100000 1\n O O6 1 0.50000000 0.81810000 0.27180000 1\n O O7 1 0.00000000 0.18190000 0.77180000 1\n O O8 1 0.76350000 0.40710000 0.11730000 1\n O O9 1 0.73650000 0.59290000 0.61730000 1\n O O10 1 0.26350000 0.59290000 0.61730000 1\n O O11 1 0.23650000 0.40710000 0.11730000 1\n O O12 1 0.36240000 0.05050000 0.99380000 1\n O O13 1 0.13760000 0.94950000 0.49380000 1\n O O14 1 0.86240000 0.94950000 0.49380000 1\n O O15 1 0.63760000 0.05050000 0.99380000 1\n O O16 1 0.00000000 0.84050000 0.90850000 1\n O O17 1 0.50000000 0.15950000 0.40850000 1\n O O18 1 0.00000000 0.58790000 0.33780000 1\n O O19 1 0.50000000 0.41210000 0.83780000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 4, 5, 8 ], "pseudopotential_md5": [ "9bb5366eae1a3c4e0525d0dc9941a6c5", "d04d977d2ded0820968bcc89f46eb36a", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.158603397956064, 0, 0 ], [ 0, 3.982857109834794, 0 ], [ 0, 0, 4.113110509266017 ] ], "dte": [ [ [ 0, 0, -4.094359029024223 ], [ 0, 0, 0 ], [ -4.094359029024223, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0.5054915283478946 ], [ 0, 0.5054915283478949, 0 ] ], [ [ -4.094359029024222, 0, 0 ], [ 0, 0.5054915283478949, 0 ], [ 0, 0, -6.052854933127372 ] ] ] } },{ "nsites": 18, "MP_id": "mp-28477", "formula": "Sr(ClO3)2", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Fdd2", "space_group_number": 43, "input_params": { "structure": "# generated using pymatgen\ndata_Sr(ClO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.84178678\n_cell_length_b 6.84178678\n_cell_length_c 7.29903303\n_cell_angle_alpha 106.27403796\n_cell_angle_beta 106.27403796\n_cell_angle_gamma 113.70826711\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr(ClO3)2\n_chemical_formula_sum 'Sr2 Cl4 O12'\n_cell_volume 268.62184961\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cl Cl0 1 0.25960000 0.15140000 0.54080000 1\n Cl Cl1 1 0.61060000 0.71880000 0.45920000 1\n Cl Cl2 1 0.40140000 0.00960000 0.04080000 1\n Cl Cl3 1 0.96880000 0.36060000 0.95920000 1\n O O4 1 0.03380000 0.11220000 0.38420000 1\n O O5 1 0.72800000 0.64960000 0.61580000 1\n O O6 1 0.36220000 0.78380000 0.88420000 1\n O O7 1 0.89960000 0.47800000 0.11580000 1\n O O8 1 0.60820000 0.08840000 0.23800000 1\n O O9 1 0.85040000 0.37020000 0.76200000 1\n O O10 1 0.33840000 0.35820000 0.73800000 1\n O O11 1 0.62020000 0.60040000 0.26200000 1\n O O12 1 0.18670000 0.94590000 0.58460000 1\n O O13 1 0.36130000 0.60210000 0.41540000 1\n O O14 1 0.19590000 0.93670000 0.08460000 1\n O O15 1 0.85210000 0.11130000 0.91540000 1\n Sr Sr16 1 0.00000000 0.50000000 0.50000000 1\n Sr Sr17 1 0.75000000 0.75000000 0.00000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 6, 5 ], "pseudopotential_md5": [ "4639aca3c71f2d7b4f16ff36478bfd25", "6a67bb186574a0a5520a65058db4c223", "9260f71663173a4ca5a763931b7ca0c9" ] }, "dte_output": { "eps_inf": [ [ 2.6929982512803, 0, 0 ], [ 0, 2.7752700903310927, 0 ], [ 0, 0, 2.586118520194482 ] ], "dte": [ [ [ 0, -0.000089197923998427, -0.04799754381474737 ], [ -0.00008919792399847232, 0, 0 ], [ -0.04799754381474687, 0, 0 ] ], [ [ -0.00008919792399847232, 0, 0 ], [ 0, 0, -0.23995096820698414 ], [ -1.9047762716935586e-17, -0.23995096820698414, 0.001222924214611793 ] ], [ [ -0.047997543814746885, 0, 0 ], [ -1.9043369179460167e-17, -0.23995096820698414, 0.0012229242146117912 ], [ 2.034924873586417e-17, 0.0012229242146117732, -0.7250969183145484 ] ] ] } },{ "nsites": 20, "MP_id": "mp-24595", "formula": "Ca2B5H2ClO10", "crystal_system": "triclinic", "point_group": "1", "space_group": "P1", "space_group_number": 1, "input_params": { "structure": "# generated using pymatgen\ndata_Ca2B5H2ClO10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.28600000\n_cell_length_b 6.45200000\n_cell_length_c 6.55900000\n_cell_angle_alpha 74.14000002\n_cell_angle_beta 61.59999999\n_cell_angle_gamma 61.28000001\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2B5H2ClO10\n_chemical_formula_sum 'Ca2 B5 H2 Cl1 O10'\n_cell_volume 204.86747606\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.89010000 0.45240000 0.45160000 1\n Ca Ca1 1 0.00000000 0.00000000 0.00000000 1\n B B2 1 0.52870000 0.47410000 0.12930000 1\n B B3 1 0.39840000 0.33060000 0.90910000 1\n B B4 1 0.92870000 0.55150000 0.97550000 1\n B B5 1 0.51630000 0.88230000 0.99700000 1\n B B6 1 0.28620000 0.44760000 0.57890000 1\n H H7 1 0.59000000 0.98200000 0.44300000 1\n H H8 1 0.82000000 0.92600000 0.52300000 1\n Cl Cl9 1 0.18790000 0.97960000 0.52700000 1\n O O10 1 0.77820000 0.88620000 0.41870000 1\n O O11 1 0.32500000 0.44770000 0.35760000 1\n O O12 1 0.41510000 0.72210000 0.03700000 1\n O O13 1 0.77420000 0.42050000 0.14750000 1\n O O14 1 0.59720000 0.30810000 0.97240000 1\n O O15 1 0.36280000 0.10800000 0.94820000 1\n O O16 1 0.48060000 0.39460000 0.65010000 1\n O O17 1 0.13800000 0.51190000 0.03480000 1\n O O18 1 0.76200000 0.81050000 0.98980000 1\n O O19 1 0.02940000 0.48510000 0.73660000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "50b0346df8142885c905516f5c91f0f7", "a56ac0da7a5d90a8a4b533ffd7c59980", "0fc3e6344aabf33cd3c7209e54d0eebd", "4639aca3c71f2d7b4f16ff36478bfd25", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.006683041830793, -0.02916944973821479, -0.004374827741720076 ], [ -0.0291694497382147, 2.874990007915462, -0.026048552680856915 ], [ -0.004374827741720377, -0.02604855268085693, 2.8605589594411693 ] ], "dte": [ [ [ 0.8136052453001423, -0.3997667518192988, 1.0596243899447875 ], [ -0.3997667518192989, -0.3101196652713099, -0.16485678160798706 ], [ 1.059624389944786, -0.16485678160798692, -1.0120218434411896 ] ], [ [ -0.3997667518192988, -0.3101196652713099, -0.164856781607987 ], [ -0.3101196652713102, 1.213972141151606, 0.39231732437106315 ], [ -0.16485678160798692, 0.39231732437106315, 0.06114115079955097 ] ], [ [ 1.059624389944787, -0.16485678160798692, -1.0120218434411896 ], [ -0.16485678160798692, 0.39231732437106326, 0.06114115079955095 ], [ -1.0120218434411896, 0.06114115079955097, -1.0901303023570499 ] ] ] } },{ "nsites": 18, "MP_id": "mp-28512", "formula": "Ba(ClO3)2", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Fdd2", "space_group_number": 43, "input_params": { "structure": "# generated using pymatgen\ndata_Ba(ClO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.03919022\n_cell_length_b 7.03919022\n_cell_length_c 7.67701516\n_cell_angle_alpha 105.99778441\n_cell_angle_beta 105.99778441\n_cell_angle_gamma 113.50662223\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(ClO3)2\n_chemical_formula_sum 'Ba2 Cl4 O12'\n_cell_volume 301.55079516\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.00000000 0.50000000 0.50000000 1\n Ba Ba1 1 0.75000000 0.75000000 0.00000000 1\n Cl Cl2 1 0.26248000 0.15764000 0.54132000 1\n Cl Cl3 1 0.61632000 0.72116000 0.45868000 1\n Cl Cl4 1 0.40764000 0.01248000 0.04132000 1\n Cl Cl5 1 0.97116000 0.36632000 0.95868000 1\n O O6 1 0.04350000 0.10970000 0.38660000 1\n O O7 1 0.72310000 0.65690000 0.61340000 1\n O O8 1 0.35970000 0.79350000 0.88660000 1\n O O9 1 0.90690000 0.47310000 0.11340000 1\n O O10 1 0.60950000 0.07230000 0.22000000 1\n O O11 1 0.85230000 0.38950000 0.78000000 1\n O O12 1 0.32230000 0.35950000 0.72000000 1\n O O13 1 0.63950000 0.60230000 0.28000000 1\n O O14 1 0.20270000 0.96450000 0.59060000 1\n O O15 1 0.37390000 0.61210000 0.40940000 1\n O O16 1 0.21450000 0.95270000 0.09060000 1\n O O17 1 0.86210000 0.12390000 0.90940000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 6, 5 ], "pseudopotential_md5": [ "a2f3b9aee48643a5d01b61fb839f4a0c", "4639aca3c71f2d7b4f16ff36478bfd25", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.6853293446100075, 0, 2.220446049250313e-16 ], [ 0, 2.715575343680105, -4.440892098500626e-16 ], [ 6.661338147750939e-16, -1.8419988565423586e-16, 2.519097056804274 ] ], "dte": [ [ [ 0, -0.00003267500424125825, 0.049386030295467065 ], [ -0.00003267500424125638, 0, 0 ], [ 0.04938603029546709, 0, 0 ] ], [ [ -0.00003267500424125638, 0, 0 ], [ 0, 0, 0.02518401201229569 ], [ 0, 0.025184012012295684, 0.0012868035275486606 ] ], [ [ 0.04938603029546709, 0, 0 ], [ 0, 0.025184012012295684, 0.0012868035275486643 ], [ 0, 0.0012868035275486662, -0.774153249304816 ] ] ] } },{ "nsites": 18, "MP_id": "mp-558102", "formula": "KLiSi2O5", "crystal_system": "monoclinic", "point_group": "2", "space_group": "P2_1", "space_group_number": 4, "input_params": { "structure": "# generated using pymatgen\ndata_KLiSi2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.98030037\n_cell_length_b 4.79960000\n_cell_length_c 8.15990000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 93.47699611\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KLiSi2O5\n_chemical_formula_sum 'K2 Li2 Si4 O10'\n_cell_volume 233.78288027\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.96799000 0.68750000 0.31378000 1\n K K1 1 0.03201000 0.18750000 0.68622000 1\n Li Li2 1 0.86900000 0.70360000 0.90600000 1\n Li Li3 1 0.13100000 0.20360000 0.09400000 1\n Si Si4 1 0.63085000 0.21910000 0.06411000 1\n Si Si5 1 0.44180000 0.13460000 0.39418000 1\n Si Si6 1 0.55820000 0.63460000 0.60582000 1\n Si Si7 1 0.36915000 0.71910000 0.93589000 1\n O O8 1 0.85310000 0.34850000 0.00630000 1\n O O9 1 0.19220000 0.19160000 0.32920000 1\n O O10 1 0.40480000 0.39670000 0.99970000 1\n O O11 1 0.48090000 0.80340000 0.43890000 1\n O O12 1 0.36940000 0.70830000 0.73630000 1\n O O13 1 0.63060000 0.20830000 0.26370000 1\n O O14 1 0.59520000 0.89670000 0.00030000 1\n O O15 1 0.51910000 0.30340000 0.56110000 1\n O O16 1 0.80780000 0.69160000 0.67080000 1\n O O17 1 0.14690000 0.84850000 0.99370000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 7, 4 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "95920038c34b571d4602d3c8edc376fd", "c43b6e679740ef26375b1564b7e28ec5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.494363018092295, 0, -0.01650691247372418 ], [ 0, 2.525728168469864, 0 ], [ -0.01650691247372424, 0, 2.501224707156426 ] ], "dte": [ [ [ 0, 0.22569964473333382, 0 ], [ 0.22569964473333373, 0, -0.10694844410480012 ], [ 0, -0.10694844410480012, 0 ] ], [ [ 0.22569964473333382, 0, -0.10694844410480012 ], [ 0, -0.26853418821240904, 0 ], [ -0.10694844410480012, 0, 0.09822671493339892 ] ], [ [ 0, -0.10694844410480012, 0 ], [ -0.10694844410480012, 0, 0.09822671493339892 ], [ 0, 0.09822671493339892, 0 ] ] ] } },{ "nsites": 20, "MP_id": "mp-13863", "formula": "BaGeO3", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_BaGeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58000000\n_cell_length_b 5.68000000\n_cell_length_c 12.76000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaGeO3\n_chemical_formula_sum 'Ba4 Ge4 O12'\n_cell_volume 331.94374400\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.27600000 0.81300000 0.85900000 1\n Ba Ba1 1 0.77600000 0.68700000 0.14100000 1\n Ba Ba2 1 0.72400000 0.31300000 0.64100000 1\n Ba Ba3 1 0.22400000 0.18700000 0.35900000 1\n Ge Ge4 1 0.82500000 0.31000000 0.92500000 1\n Ge Ge5 1 0.32500000 0.19000000 0.07500000 1\n Ge Ge6 1 0.17500000 0.81000000 0.57500000 1\n Ge Ge7 1 0.67500000 0.69000000 0.42500000 1\n O O8 1 0.77000000 0.60600000 0.91000000 1\n O O9 1 0.27000000 0.89400000 0.09000000 1\n O O10 1 0.23000000 0.10600000 0.59000000 1\n O O11 1 0.73000000 0.39400000 0.41000000 1\n O O12 1 0.76200000 0.11500000 0.82600000 1\n O O13 1 0.26200000 0.38500000 0.17400000 1\n O O14 1 0.23800000 0.61500000 0.67400000 1\n O O15 1 0.73800000 0.88500000 0.32600000 1\n O O16 1 0.26700000 0.73000000 0.44000000 1\n O O17 1 0.76700000 0.77000000 0.56000000 1\n O O18 1 0.73300000 0.23000000 0.06000000 1\n O O19 1 0.23300000 0.27000000 0.94000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 8, 6, 3 ], "pseudopotential_md5": [ "a2f3b9aee48643a5d01b61fb839f4a0c", "c6b0962d933b720a5ffb128db228a418", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.4526484719132693, 0, 0 ], [ 0, 3.362188477724479, 0 ], [ 0, 0, 3.333547420581438 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -0.3120207159777641 ], [ 0, -0.3120207159777641, 0 ] ], [ [ 0, 0, -0.3120207159777641 ], [ 0, 0, 0 ], [ -0.3120207159777641, 0, 0 ] ], [ [ 0, -0.3120207159777641, 0 ], [ -0.3120207159777641, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 18, "MP_id": "mp-23329", "formula": "Bi2WO6", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Aea2", "space_group_number": 41, "input_params": { "structure": "# generated using pymatgen\ndata_Bi2WO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.43600000\n_cell_length_b 5.45700000\n_cell_length_c 8.65484226\n_cell_angle_alpha 108.37633210\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi2WO6\n_chemical_formula_sum 'Bi4 W2 O12'\n_cell_volume 243.64733398\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.52594305 0.72272443 0.34819106 1\n Bi Bi1 1 0.47405695 0.37453337 0.65180894 1\n Bi Bi2 1 0.02594305 0.87453337 0.65180894 1\n Bi Bi3 1 0.97405695 0.22272443 0.34819106 1\n O O4 1 0.09572390 0.32092288 0.79194073 1\n O O5 1 0.90427610 0.52898215 0.20805927 1\n O O6 1 0.40427610 0.82092288 0.79194073 1\n O O7 1 0.59572390 0.02898215 0.20805927 1\n O O8 1 0.26100126 0.23690381 0.05215750 1\n O O9 1 0.73899874 0.18474631 0.94784250 1\n O O10 1 0.73675972 0.51871883 0.50115958 1\n O O11 1 0.26324028 0.01755925 0.49884042 1\n O O12 1 0.76324028 0.01871883 0.50115958 1\n O O13 1 0.23899874 0.73690381 0.05215750 1\n O O14 1 0.76100126 0.68474631 0.94784250 1\n O O15 1 0.23675972 0.51755925 0.49884042 1\n W W16 1 0.00000000 0.50490598 0.00000000 1\n W W17 1 0.50000000 0.00490598 0.00000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 6, 4 ], "pseudopotential_md5": [ "5205ca6ceb0b9f71438cc255d5469edc", "6a67bb186574a0a5520a65058db4c223", "5cc2022f801fbc048d974ad783c099de" ] }, "dte_output": { "eps_inf": [ [ 6.09265151445429, 0, 0 ], [ 0, 6.18922759161287, -1.67164060371761e-11 ], [ 1.65662186358564e-29, -1.67170709256003e-11, 5.83325862260779 ] ], "dte": [ [ [ 0, 0, 6.318289304622575 ], [ 0, 0, 0 ], [ 6.318289304622575, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 6.624748638149583 ], [ 0, 6.624748638149583, 0.03479779730380881 ] ], [ [ 6.318289304622575, 0, 0 ], [ 0, 6.624748638149583, 0.03479779730380929 ], [ 0, 0.034797797303810274, 8.60996904072273 ] ] ] } },{ "nsites": 18, "MP_id": "mp-13703", "formula": "Al4CO4", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Cmc2_1", "space_group_number": 36, "input_params": { "structure": "# generated using pymatgen\ndata_Al4CO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.14922249\n_cell_length_b 5.14922249\n_cell_length_c 9.12100000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 111.98412609\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al4CO4\n_chemical_formula_sum 'Al8 C2 O8'\n_cell_volume 224.25401390\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.10860000 0.43380000 0.50000000 1\n Al Al1 1 0.89140000 0.56620000 0.00000000 1\n Al Al2 1 0.56620000 0.89140000 0.50000000 1\n Al Al3 1 0.43380000 0.10860000 0.00000000 1\n Al Al4 1 0.39830000 0.60170000 0.20970000 1\n Al Al5 1 0.60170000 0.39830000 0.70970000 1\n Al Al6 1 0.06000000 0.94000000 0.29070000 1\n Al Al7 1 0.94000000 0.06000000 0.79070000 1\n C C8 1 0.19650000 0.80350000 0.11470000 1\n C C9 1 0.80350000 0.19650000 0.61470000 1\n O O10 1 0.17760000 0.30960000 0.32140000 1\n O O11 1 0.82240000 0.69040000 0.82140000 1\n O O12 1 0.69040000 0.82240000 0.32140000 1\n O O13 1 0.30960000 0.17760000 0.82140000 1\n O O14 1 0.55590000 0.44410000 0.09300000 1\n O O15 1 0.44410000 0.55590000 0.59300000 1\n O O16 1 0.80630000 0.19370000 0.94430000 1\n O O17 1 0.19370000 0.80630000 0.44430000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 4 ], "pseudopotential_md5": [ "78862c5e78a128cf554d81281cb3e435", "a4a92a0bb4cfffbb3bfd05b847481190", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.361768391036758, 0, 0 ], [ 0, 3.2524200401722587, 0 ], [ 0, 0, 3.386926187717296 ] ], "dte": [ [ [ 0, 0, -1.0460101448932475 ], [ 0, 0, 0 ], [ -1.0460101448932475, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0.21005043052460398 ], [ 0, 0.2100504305246037, 0 ] ], [ [ -1.0460101448932475, 0, 0 ], [ 0, 0.2100504305246037, 0 ], [ 0, 0, -1.1383040856423179 ] ] ] } },{ "nsites": 18, "MP_id": "mp-23407", "formula": "Hg(IO3)2", "crystal_system": "monoclinic", "point_group": "2", "space_group": "P2_1", "space_group_number": 4, "input_params": { "structure": "# generated using pymatgen\ndata_Hg(IO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.78180000\n_cell_length_b 5.60770000\n_cell_length_c 8.98490000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 102.89000005\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hg(IO3)2\n_chemical_formula_sum 'Hg2 I4 O12'\n_cell_volume 283.97275110\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.06995000 0.25175000 0.17305000 1\n Hg Hg1 1 0.93005000 0.75175000 0.82695000 1\n I I2 1 0.42326000 0.72972000 0.14913000 1\n I I3 1 0.57674000 0.22972000 0.85087000 1\n I I4 1 0.27243000 0.76425000 0.57293000 1\n I I5 1 0.72757000 0.26425000 0.42707000 1\n O O6 1 0.47440000 0.07580000 0.34740000 1\n O O7 1 0.52560000 0.57580000 0.65260000 1\n O O8 1 0.32990000 0.50230000 0.00430000 1\n O O9 1 0.67010000 0.00230000 0.99570000 1\n O O10 1 0.29340000 0.58070000 0.29370000 1\n O O11 1 0.70660000 0.08070000 0.70630000 1\n O O12 1 0.96570000 0.06220000 0.41280000 1\n O O13 1 0.03430000 0.56220000 0.58720000 1\n O O14 1 0.82960000 0.42310000 0.93390000 1\n O O15 1 0.17040000 0.92310000 0.06610000 1\n O O16 1 0.75890000 0.43110000 0.25790000 1\n O O17 1 0.24110000 0.93110000 0.74210000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 7, 4 ], "pseudopotential_md5": [ "8498ae09a9c21c6f6fe5589a5e2a2fcc", "5ef4a49740ca641f136ea9d6dc184ba3", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.689069017000799, 0, 0.06346392505384175 ], [ 0, 5.01897104645139, 0 ], [ 0.06346392505384202, 0, 4.67105447206154 ] ], "dte": [ [ [ 0, 6.564434568318667, 0 ], [ 6.56443456831867, 0, 1.8509870283049503 ], [ 0, 1.8509870283049503, 0 ] ], [ [ 6.564434568318667, 0, 1.8509870283049503 ], [ 0, 6.731748726561783, 0 ], [ 1.8509870283049497, 0, 6.706265740917567 ] ], [ [ 0, 1.8509870283049505, 0 ], [ 1.8509870283049497, 0, 6.706265740917567 ], [ 0, 6.706265740917567, 0 ] ] ] } },{ "nsites": 20, "MP_id": "mp-555150", "formula": "KTa(BO3)2", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pmn2_1", "space_group_number": 31, "input_params": { "structure": "# generated using pymatgen\ndata_KTa(BO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.32530000\n_cell_length_b 3.84020000\n_cell_length_c 9.30400000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KTa(BO3)2\n_chemical_formula_sum 'K2 Ta2 B4 O12'\n_cell_volume 261.72726113\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.00000000 0.52290000 0.85240000 1\n K K1 1 0.50000000 0.47710000 0.35240000 1\n Ta Ta2 1 0.50000000 0.16950000 0.74840000 1\n Ta Ta3 1 0.00000000 0.83050000 0.24840000 1\n B B4 1 0.16250000 0.01970000 0.54440000 1\n B B5 1 0.66250000 0.98030000 0.04440000 1\n B B6 1 0.83750000 0.01970000 0.54440000 1\n B B7 1 0.33750000 0.98030000 0.04440000 1\n O O8 1 0.31260000 0.17130000 0.61640000 1\n O O9 1 0.68740000 0.17130000 0.61640000 1\n O O10 1 0.81260000 0.82870000 0.11640000 1\n O O11 1 0.50000000 0.66600000 0.77140000 1\n O O12 1 0.00000000 0.33400000 0.27140000 1\n O O13 1 0.68220000 0.09920000 0.90900000 1\n O O14 1 0.31780000 0.09920000 0.90900000 1\n O O15 1 0.18740000 0.82870000 0.11640000 1\n O O16 1 0.81780000 0.90080000 0.40900000 1\n O O17 1 0.50000000 0.95410000 0.11500000 1\n O O18 1 0.18220000 0.90080000 0.40900000 1\n O O19 1 0.00000000 0.04590000 0.61500000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 9, 4 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "61ae21bc5ac1cb7e98efd27bc088f0ac", "a56ac0da7a5d90a8a4b533ffd7c59980", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.1769072754535848, 0, 0 ], [ 0, 3.4792974222945627, 0 ], [ 0, 0, 3.2525515164616414 ] ], "dte": [ [ [ 0, 0, 0.7773619409827282 ], [ 0, 0, 0 ], [ 0.7773619409827282, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 2.364828667200429 ], [ 0, 2.364828667200429, 0 ] ], [ [ 0.7773619409827282, 0, 0 ], [ 0, 2.364828667200429, 0 ], [ 0, 0, -0.08147211780843035 ] ] ] } },{ "nsites": 20, "MP_id": "mp-9309", "formula": "CsTa(BO3)2", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pmn2_1", "space_group_number": 31, "input_params": { "structure": "# generated using pymatgen\ndata_CsTa(BO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.54790000\n_cell_length_b 3.90640000\n_cell_length_c 9.77130000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsTa(BO3)2\n_chemical_formula_sum 'Cs2 Ta2 B4 O12'\n_cell_volume 288.10791944\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.00000000 0.52690000 0.38650000 1\n Cs Cs1 1 0.50000000 0.47310000 0.88650000 1\n Ta Ta2 1 0.00000000 0.07900000 0.77530000 1\n Ta Ta3 1 0.50000000 0.92100000 0.27530000 1\n B B4 1 0.33500000 0.02100000 0.56100000 1\n B B5 1 0.16500000 0.97900000 0.06100000 1\n B B6 1 0.83500000 0.97900000 0.06100000 1\n B B7 1 0.66500000 0.02100000 0.56100000 1\n O O8 1 0.19100000 0.04600000 0.63500000 1\n O O9 1 0.30900000 0.95400000 0.13500000 1\n O O10 1 0.69100000 0.95400000 0.13500000 1\n O O11 1 0.80900000 0.04600000 0.63500000 1\n O O12 1 0.82300000 0.03900000 0.92300000 1\n O O13 1 0.67700000 0.96100000 0.42300000 1\n O O14 1 0.32300000 0.96100000 0.42300000 1\n O O15 1 0.17700000 0.03900000 0.92300000 1\n O O16 1 0.00000000 0.56580000 0.78900000 1\n O O17 1 0.50000000 0.43420000 0.28900000 1\n O O18 1 0.00000000 0.98240000 0.12800000 1\n O O19 1 0.50000000 0.01760000 0.62800000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 9, 4 ], "pseudopotential_md5": [ "b11fa3629c17689e64a0be5b0bb44663", "61ae21bc5ac1cb7e98efd27bc088f0ac", "a56ac0da7a5d90a8a4b533ffd7c59980", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.409997954930665, 0, 0 ], [ 0, 3.5406482229143412, 0 ], [ 0, 0, 3.5297455602839185 ] ], "dte": [ [ [ 0, 0, -0.3084065806301523 ], [ 0, 0, 0 ], [ -0.3084065806301523, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0.7905218923040181 ], [ 0, 0.7905218923040181, 0 ] ], [ [ -0.3084065806301523, 0, 0 ], [ 0, 0.7905218923040181, 0 ], [ 0, 0, -1.7868539898133962 ] ] ] } },{ "nsites": 22, "MP_id": "mp-755663", "formula": "Ta2Pb2O7", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Cmc2_1", "space_group_number": 36, "input_params": { "structure": "# generated using pymatgen\ndata_Ta2Pb2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93160600\n_cell_length_b 5.94367800\n_cell_length_c 13.94687236\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 98.10278644\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta2Pb2O7\n_chemical_formula_sum 'Ta4 Pb4 O14'\n_cell_volume 322.65964751\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O0 1 0.90106500 0.02874200 0.80213000 1\n O O1 1 0.99815300 0.53759600 0.99630600 1\n O O2 1 0.79387100 0.01561100 0.58774200 1\n O O3 1 0.89522000 0.52622100 0.79044000 1\n O O4 1 0.78950700 0.46829100 0.57901400 1\n O O5 1 0.64550000 0.77120700 0.29100000 1\n O O6 1 0.54655000 0.30401600 0.09310000 1\n O O7 1 0.21049300 0.96829100 0.42098600 1\n O O8 1 0.45345000 0.80401600 0.90690000 1\n O O9 1 0.35450000 0.27120700 0.70900000 1\n O O10 1 0.09893500 0.52874200 0.19787000 1\n O O11 1 0.10478000 0.02622100 0.20956000 1\n O O12 1 0.00184700 0.03759600 0.00369400 1\n O O13 1 0.20612900 0.51561100 0.41225800 1\n Pb Pb14 1 0.71555400 0.23844400 0.43110800 1\n Pb Pb15 1 0.55335500 0.72001700 0.10671000 1\n Pb Pb16 1 0.28444600 0.73844400 0.56889200 1\n Pb Pb17 1 0.44664500 0.22001700 0.89329000 1\n Ta Ta18 1 0.84055900 0.24802100 0.68111800 1\n Ta Ta19 1 0.94322300 0.74549500 0.88644600 1\n Ta Ta20 1 0.15944100 0.74802100 0.31888200 1\n Ta Ta21 1 0.05677700 0.24549500 0.11355400 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 9, 6, 3 ], "pseudopotential_md5": [ "6a67bb186574a0a5520a65058db4c223", "f3e4d22595fe0a0fe89ff4a376f9cf5c", "61ae21bc5ac1cb7e98efd27bc088f0ac" ] }, "dte_output": { "eps_inf": [ [ 5.753378714394119, 0, -3.849393357355652e-32 ], [ 0, 5.761612269448334, 0 ], [ 0, 0, 5.804858363734466 ] ], "dte": [ [ [ 0, 0, -5.223499355273026 ], [ 0, 0, -0.0005965472594689261 ], [ -5.223499355273026, -0.0005965472594688961, 0 ] ], [ [ 0, 0, -0.0005965472594689022 ], [ 0, 0, 1.2261861683832782 ], [ -0.0005965472594689243, 1.2261861683832782, 0 ] ], [ [ -5.223499355273023, -0.000596547259468924, 0 ], [ -0.0005965472594689243, 1.2261861683832782, 0 ], [ 0, 0, -9.745219304320992 ] ] ] } },{ "nsites": 22, "MP_id": "mp-571156", "formula": "Mg(BH4)2", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pmc2_1", "space_group_number": 26, "input_params": { "structure": "# generated using pymatgen\ndata_Mg(BH4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.30860000\n_cell_length_b 6.08780000\n_cell_length_c 8.38880000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg(BH4)2\n_chemical_formula_sum 'Mg2 B4 H16'\n_cell_volume 220.03734385\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.00000000 0.69860000 0.50050000 1\n Mg Mg1 1 0.00000000 0.30140000 0.00050000 1\n B B2 1 0.00000000 0.51790000 0.24490000 1\n B B3 1 0.00000000 0.48210000 0.74490000 1\n B B4 1 0.50000000 0.10194000 0.97898000 1\n B B5 1 0.50000000 0.89806000 0.47898000 1\n H H6 1 0.28100000 0.94190000 0.56650000 1\n H H7 1 0.50000000 0.00750000 0.36070000 1\n H H8 1 0.50000000 0.99250000 0.86070000 1\n H H9 1 0.00000000 0.41734000 0.37185000 1\n H H10 1 0.00000000 0.71770000 0.25590000 1\n H H11 1 0.28100000 0.05810000 0.06650000 1\n H H12 1 0.76120000 0.53170000 0.67630000 1\n H H13 1 0.23880000 0.46830000 0.17630000 1\n H H14 1 0.00000000 0.28230000 0.75590000 1\n H H15 1 0.50000000 0.70070000 0.44260000 1\n H H16 1 0.71900000 0.05810000 0.06650000 1\n H H17 1 0.00000000 0.58266000 0.87185000 1\n H H18 1 0.71900000 0.94190000 0.56650000 1\n H H19 1 0.23880000 0.53170000 0.67630000 1\n H H20 1 0.76120000 0.46830000 0.17630000 1\n H H21 1 0.50000000 0.29930000 0.94260000 1\n", "ecut": 42, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 5, 4 ], "pseudopotential_md5": [ "68e56088aa70f21e7fa64900e21985d4", "a56ac0da7a5d90a8a4b533ffd7c59980", "0fc3e6344aabf33cd3c7209e54d0eebd" ] }, "dte_output": { "eps_inf": [ [ 2.566340194131148, 0, 0 ], [ 0, 2.303017615367032, 0 ], [ 0, 0, 2.486006992114505 ] ], "dte": [ [ [ 0, 0, -0.4900210451469165 ], [ 0, 0, 0 ], [ -0.4900210451469165, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -0.1727492943485978 ], [ 0, -0.1727492943485978, 0 ] ], [ [ -0.4900210451469165, 0, 0 ], [ 0, -0.1727492943485978, 0 ], [ 0, 0, -0.5915973567883448 ] ] ] } },{ "nsites": 20, "MP_id": "mp-6062", "formula": "YAl3(BO3)4", "crystal_system": "trigonal", "point_group": "32", "space_group": "R32", "space_group_number": 155, "input_params": { "structure": "# generated using pymatgen\ndata_YAl3(BO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.88254710\n_cell_length_b 5.88254710\n_cell_length_c 5.88254710\n_cell_angle_alpha 104.34839732\n_cell_angle_beta 104.34839732\n_cell_angle_gamma 104.34839732\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YAl3(BO3)4\n_chemical_formula_sum 'Y1 Al3 B4 O12'\n_cell_volume 180.39305357\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 1.00000000 0.55400000 0.44600000 1\n Al Al1 1 0.55400000 0.44600000 1.00000000 1\n Al Al2 1 0.44600000 0.00000000 0.55400000 1\n B B3 1 0.50000000 0.95400000 0.04600000 1\n B B4 1 0.95400000 0.04600000 0.50000000 1\n B B5 1 0.04600000 0.50000000 0.95400000 1\n B B6 1 0.50000000 0.50000000 0.50000000 1\n O O7 1 0.36700000 0.96400000 0.21400000 1\n O O8 1 0.03600000 0.63300000 0.78600000 1\n O O9 1 0.78600000 0.03600000 0.63300000 1\n O O10 1 0.63300000 0.78600000 0.03600000 1\n O O11 1 0.65000000 0.50000000 0.35000000 1\n O O12 1 0.35000000 0.65000000 0.50000000 1\n O O13 1 0.50000000 0.35000000 0.65000000 1\n O O14 1 0.91100000 0.50000000 0.08900000 1\n O O15 1 0.08900000 0.91100000 0.50000000 1\n O O16 1 0.50000000 0.08900000 0.91100000 1\n O O17 1 0.21400000 0.36700000 0.96400000 1\n O O18 1 0.96400000 0.21400000 0.36700000 1\n Y Y19 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "78862c5e78a128cf554d81281cb3e435", "a56ac0da7a5d90a8a4b533ffd7c59980", "6a67bb186574a0a5520a65058db4c223", "673c079459e78b6175bf666abf132fe6" ] }, "dte_output": { "eps_inf": [ [ 3.3541460846993045, 0, 0 ], [ 0, 3.3541460847161595, -6.661338147750939e-16 ], [ 0, 0, 3.0761961041274737 ] ], "dte": [ [ [ 2.50583746575271, 2.1770070497220376e-13, -9.779227674185792e-14 ], [ 2.1748674850540066e-13, -2.5058374657706497, 0 ], [ -9.773543813822104e-14, 0, 0 ] ], [ [ 2.1751052455380227e-13, -2.5058374657706506, 0 ], [ -2.50583746577065, -2.1745901444373396e-13, -9.77702410701901e-14 ], [ 6.473527516482515e-17, -9.77071086487715e-14, 4.95311378356239e-18 ] ], [ [ -9.778275509359187e-14, 2.1395646680314865e-16, 0 ], [ 0, -9.770523658525359e-14, 4.953113783568469e-18 ], [ -5.820402088904254e-17, -7.760536118538936e-17, 7.904594638905886e-14 ] ] ] } },{ "nsites": 20, "MP_id": "mp-6257", "formula": "CsNb(BO3)2", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pmn2_1", "space_group_number": 31, "input_params": { "structure": "# generated using pymatgen\ndata_CsNb(BO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.52700000\n_cell_length_b 3.98800000\n_cell_length_c 9.71700000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsNb(BO3)2\n_chemical_formula_sum 'Cs2 Nb2 B4 O12'\n_cell_volume 291.68175769\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.50000000 0.42700000 0.72620000 1\n Cs Cs1 1 0.00000000 0.57300000 0.22620000 1\n Nb Nb2 1 0.50000000 0.11480000 0.33490000 1\n Nb Nb3 1 0.00000000 0.88520000 0.83490000 1\n B B4 1 0.66330000 0.99100000 0.04779000 1\n B B5 1 0.83670000 0.00900000 0.54779000 1\n B B6 1 0.16330000 0.00900000 0.54779000 1\n B B7 1 0.33670000 0.99100000 0.04779000 1\n O O8 1 0.80980000 0.93700000 0.95850000 1\n O O9 1 0.69020000 0.06300000 0.45850000 1\n O O10 1 0.30980000 0.06300000 0.45850000 1\n O O11 1 0.19020000 0.93700000 0.95850000 1\n O O12 1 0.82180000 0.94600000 0.68300000 1\n O O13 1 0.67820000 0.05400000 0.18300000 1\n O O14 1 0.32180000 0.05400000 0.18300000 1\n O O15 1 0.17820000 0.94600000 0.68300000 1\n O O16 1 0.00000000 0.44000000 0.83580000 1\n O O17 1 0.50000000 0.56000000 0.33580000 1\n O O18 1 0.00000000 0.03500000 0.48090000 1\n O O19 1 0.50000000 0.96500000 0.98090000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 9, 4 ], "pseudopotential_md5": [ "b11fa3629c17689e64a0be5b0bb44663", "25c7cdfeba6cdcb245218a1c435aa626", "a56ac0da7a5d90a8a4b533ffd7c59980", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.4403770428604576, 0, 0 ], [ 0, 3.190963113122036, 0 ], [ 0, 0, 3.478373796592965 ] ], "dte": [ [ [ 0, 0, -1.472365902544476 ], [ 0, 0, 0 ], [ -1.472365902544476, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0.09725764802786198 ], [ 0, 0.09725764802786198, 0 ] ], [ [ -1.472365902544476, 0, 0 ], [ 0, 0.09725764802786198, 0 ], [ 0, 0, -2.663748940648396 ] ] ] } },{ "nsites": 22, "MP_id": "mp-11321", "formula": "Y3TaO7", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "C222_1", "space_group_number": 20, "input_params": { "structure": "# generated using pymatgen\ndata_Y3TaO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.41993162\n_cell_length_b 6.41993162\n_cell_length_c 7.45220000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 109.35530008\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y3TaO7\n_chemical_formula_sum 'Y6 Ta2 O14'\n_cell_volume 289.78686732\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O0 1 0.07700000 0.92300000 0.75000000 1\n O O1 1 0.92300000 0.07700000 0.25000000 1\n O O2 1 0.64900000 0.35100000 0.25000000 1\n O O3 1 0.35100000 0.64900000 0.75000000 1\n O O4 1 0.63000000 0.37000000 0.75000000 1\n O O5 1 0.37000000 0.63000000 0.25000000 1\n O O6 1 0.66500000 0.88100000 0.95800000 1\n O O7 1 0.33500000 0.11900000 0.45800000 1\n O O8 1 0.67200000 0.95800000 0.52800000 1\n O O9 1 0.32800000 0.04200000 0.02800000 1\n O O10 1 0.95800000 0.67200000 0.47200000 1\n O O11 1 0.04200000 0.32800000 0.97200000 1\n O O12 1 0.11900000 0.33500000 0.54200000 1\n O O13 1 0.88100000 0.66500000 0.04200000 1\n Ta Ta14 1 0.00000000 0.00000000 0.00000000 1\n Ta Ta15 1 0.00000000 0.00000000 0.50000000 1\n Y Y16 1 0.00190000 0.47390000 0.25000000 1\n Y Y17 1 0.99810000 0.52610000 0.75000000 1\n Y Y18 1 0.47390000 0.00190000 0.75000000 1\n Y Y19 1 0.52610000 0.99810000 0.25000000 1\n Y Y20 1 0.49400000 0.49400000 0.00000000 1\n Y Y21 1 0.50600000 0.50600000 0.50000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "6a67bb186574a0a5520a65058db4c223", "61ae21bc5ac1cb7e98efd27bc088f0ac", "673c079459e78b6175bf666abf132fe6" ] }, "dte_output": { "eps_inf": [ [ 5.031780671464732, 4.440892098500626e-16, 0 ], [ 4.440892098500626e-16, 4.862244007773075, 0 ], [ 0, 0, 4.65567644654396 ] ], "dte": [ [ [ 0, 0, -3.69779053312886e-11 ], [ 0, 0, 1.1239698142242744 ], [ -3.697797192550788e-11, 1.1239698142242744, 0 ] ], [ [ 0, 0, 1.1239698142242744 ], [ 0, 0, 7.363908855565371e-11 ], [ 1.1239698142242744, 7.363908855565371e-11, 0 ] ], [ [ -3.697790491585639e-11, 1.1239698142242744, 0 ], [ 1.1239698142242744, 7.363923185357603e-11, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 20, "MP_id": "mp-23612", "formula": "K3B6BrO10", "crystal_system": "trigonal", "point_group": "3m", "space_group": "R3m", "space_group_number": 160, "input_params": { "structure": "# generated using pymatgen\ndata_K3B6BrO10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.54989242\n_cell_length_b 6.54989242\n_cell_length_c 6.54989242\n_cell_angle_alpha 101.21869576\n_cell_angle_beta 101.21869576\n_cell_angle_gamma 101.21869576\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K3B6BrO10\n_chemical_formula_sum 'K3 B6 Br1 O10'\n_cell_volume 262.35561149\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.63940000 0.37720000 0.63940000 1\n B B1 1 0.37720000 0.63940000 0.63940000 1\n B B2 1 0.63940000 0.63940000 0.37720000 1\n B B3 1 0.97100000 0.51870000 0.51870000 1\n B B4 1 0.51870000 0.97100000 0.51870000 1\n B B5 1 0.51870000 0.51870000 0.97100000 1\n Br Br6 1 0.00000000 0.00000000 0.00000000 1\n K K7 1 0.07120000 0.52960000 0.07120000 1\n K K8 1 0.52960000 0.07120000 0.07120000 1\n K K9 1 0.07120000 0.07120000 0.52960000 1\n O O10 1 0.51125000 0.51125000 0.17470000 1\n O O11 1 0.56400000 0.56400000 0.56400000 1\n O O12 1 0.17470000 0.51125000 0.51125000 1\n O O13 1 0.51125000 0.17470000 0.51125000 1\n O O14 1 0.63510000 0.40050000 0.86640000 1\n O O15 1 0.86640000 0.63510000 0.40050000 1\n O O16 1 0.40050000 0.86640000 0.63510000 1\n O O17 1 0.86640000 0.40050000 0.63510000 1\n O O18 1 0.63510000 0.86640000 0.40050000 1\n O O19 1 0.40050000 0.63510000 0.86640000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "a56ac0da7a5d90a8a4b533ffd7c59980", "c1306e023d87d9d7963c7c888fe85e5e", "eda19c81798c3b8849a5539ee0299160", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.6758540170497653, 0, 0 ], [ 0, 2.6758540170557303, -3.3306690738754696e-16 ], [ 0, -6.661338147750939e-16, 2.5027102726869295 ] ], "dte": [ [ [ 0, 1.4308694169455305, -0.027574927695540315 ], [ 1.4308694169455305, 0, 0 ], [ -0.02757492769554025, 0, 0 ] ], [ [ 1.4308694169455312, 0, 0 ], [ 0, -1.4308694169506244, -0.027574927695638407 ], [ 0, -0.027574927695638626, 0 ] ], [ [ -0.02757492769554031, 0, 0 ], [ 0, -0.027574927695638216, 0 ], [ 0, -3.2181251658682805e-17, -0.6721834812602223 ] ] ] } },{ "nsites": 22, "MP_id": "mp-555218", "formula": "Ba4Br6O", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_Ba4Br6O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.30100014\n_cell_length_b 10.30100014\n_cell_length_c 7.85920000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba4Br6O\n_chemical_formula_sum 'Ba8 Br12 O2'\n_cell_volume 722.21708555\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.19868000 0.80132000 0.00016000 1\n Ba Ba1 1 0.33333333 0.66666667 0.41868000 1\n Ba Ba2 1 0.60264000 0.80132000 0.00016000 1\n Ba Ba3 1 0.80132000 0.19868000 0.50016000 1\n Ba Ba4 1 0.39736000 0.19868000 0.50016000 1\n Ba Ba5 1 0.80132000 0.60264000 0.50016000 1\n Ba Ba6 1 0.66666667 0.33333333 0.91868000 1\n Ba Ba7 1 0.19868000 0.39736000 0.00016000 1\n Br Br8 1 0.71665900 0.85832950 0.39436000 1\n Br Br9 1 0.53008000 0.46992000 0.20781000 1\n Br Br10 1 0.14167050 0.28334100 0.39436000 1\n Br Br11 1 0.28334100 0.14167050 0.89436000 1\n Br Br12 1 0.85832950 0.71665900 0.89436000 1\n Br Br13 1 0.85832950 0.14167050 0.89436000 1\n Br Br14 1 0.06016000 0.53008000 0.70781000 1\n Br Br15 1 0.46992000 0.93984000 0.70781000 1\n Br Br16 1 0.14167050 0.85832950 0.39436000 1\n Br Br17 1 0.53008000 0.06016000 0.20781000 1\n Br Br18 1 0.46992000 0.53008000 0.70781000 1\n Br Br19 1 0.93984000 0.46992000 0.20781000 1\n O O20 1 0.33333333 0.66666667 0.09990000 1\n O O21 1 0.66666667 0.33333333 0.59990000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 6 ], "pseudopotential_md5": [ "a2f3b9aee48643a5d01b61fb839f4a0c", "c1306e023d87d9d7963c7c888fe85e5e", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.6093655573701677, -2.47605486191091e-16, 0 ], [ -8.881784197001252e-16, 3.6093655573830787, 0 ], [ 0, 0, 3.649040614993235 ] ], "dte": [ [ [ 0, 0, -0.46795627357374575 ], [ 0, 0, 6.083309715239798e-11 ], [ -0.46795627357374575, 6.083309715239798e-11, 0 ] ], [ [ 0, 0, 6.083305177330142e-11 ], [ 0, 0, -0.46795627350581737 ], [ 6.083304465292182e-11, -0.46795627350581737, 0 ] ], [ [ -0.46795627357374586, 6.083315211811022e-11, 0 ], [ 6.083308701856903e-11, -0.46795627350581764, 0 ], [ 0, 0, 0.3194739888768353 ] ] ] } },{ "nsites": 22, "MP_id": "mp-556049", "formula": "Sr4Br6O", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_Sr4Br6O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.82200021\n_cell_length_b 9.82200021\n_cell_length_c 7.50410000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr4Br6O\n_chemical_formula_sum 'Sr8 Br12 O2'\n_cell_volume 626.94453734\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.80002950 0.60005900 0.99841000 1\n Sr Sr1 1 0.39994100 0.19997050 0.99841000 1\n Sr Sr2 1 0.66666667 0.33333333 0.58330000 1\n Sr Sr3 1 0.19997050 0.80002950 0.49841000 1\n Sr Sr4 1 0.60005900 0.80002950 0.49841000 1\n Sr Sr5 1 0.19997050 0.39994100 0.49841000 1\n Sr Sr6 1 0.33333333 0.66666667 0.08330000 1\n Sr Sr7 1 0.80002950 0.19997050 0.99841000 1\n Br Br8 1 0.53371950 0.06743900 0.29416000 1\n Br Br9 1 0.46628050 0.93256100 0.79416000 1\n Br Br10 1 0.53371950 0.46628050 0.29416000 1\n Br Br11 1 0.13755000 0.86245000 0.11183000 1\n Br Br12 1 0.72490000 0.86245000 0.11183000 1\n Br Br13 1 0.86245000 0.72490000 0.61183000 1\n Br Br14 1 0.06743900 0.53371950 0.79416000 1\n Br Br15 1 0.93256100 0.46628050 0.29416000 1\n Br Br16 1 0.27510000 0.13755000 0.61183000 1\n Br Br17 1 0.13755000 0.27510000 0.11183000 1\n Br Br18 1 0.46628050 0.53371950 0.79416000 1\n Br Br19 1 0.86245000 0.13755000 0.61183000 1\n O O20 1 0.33333333 0.66666667 0.39880000 1\n O O21 1 0.66666667 0.33333333 0.89880000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 6 ], "pseudopotential_md5": [ "9260f71663173a4ca5a763931b7ca0c9", "c1306e023d87d9d7963c7c888fe85e5e", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.6266724816842046, -8.170663244484852e-12, 0 ], [ -8.170797372031302e-12, 3.6266724816781544, 0 ], [ 0, 0, 3.655539575677003 ] ], "dte": [ [ [ 0, 0, 0.4715629453845731 ], [ 0, 0, 6.718870554204675e-11 ], [ 0.471562945384573, 6.718876710452647e-11, 0 ] ], [ [ 0, 0, 6.718869360402455e-11 ], [ 0, 0, 0.4715629454627631 ], [ 6.718878521815309e-11, 0.4715629454627631, 0 ] ], [ [ 0.471562945384573, 6.718873036204349e-11, 0 ], [ 6.718878521815306e-11, 0.4715629454627631, 0 ], [ 0, 0, -0.5652626051327025 ] ] ] } },{ "nsites": 22, "MP_id": "mp-23063", "formula": "Ba4Cl6O", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_Ba4Cl6O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.97000000\n_cell_length_b 9.97000000\n_cell_length_c 7.49000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba4Cl6O\n_chemical_formula_sum 'Ba8 Cl12 O2'\n_cell_volume 644.76694739\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.66666667 0.33333333 0.93660000 1\n Ba Ba1 1 0.33333333 0.66666667 0.43660000 1\n Ba Ba2 1 0.80450000 0.60900001 0.50000000 1\n Ba Ba3 1 0.19549999 0.80450000 0.00000000 1\n Ba Ba4 1 0.60900001 0.80450001 0.00000000 1\n Ba Ba5 1 0.39099999 0.19549999 0.50000000 1\n Ba Ba6 1 0.80450001 0.19550000 0.50000000 1\n Ba Ba7 1 0.19550000 0.39099999 0.00000000 1\n Cl Cl8 1 0.52960000 0.47040000 0.20440000 1\n Cl Cl9 1 0.05920000 0.52960000 0.70440000 1\n Cl Cl10 1 0.47040000 0.94080000 0.70440000 1\n Cl Cl11 1 0.52960000 0.05920000 0.20440000 1\n Cl Cl12 1 0.94080000 0.47040000 0.20440000 1\n Cl Cl13 1 0.47040000 0.52960000 0.70440000 1\n Cl Cl14 1 0.14560001 0.29120001 0.39260000 1\n Cl Cl15 1 0.85439999 0.14560001 0.89260000 1\n Cl Cl16 1 0.29120001 0.14560001 0.89260000 1\n Cl Cl17 1 0.70879999 0.85439999 0.39260000 1\n Cl Cl18 1 0.14560001 0.85439999 0.39260000 1\n Cl Cl19 1 0.85439999 0.70879999 0.89260000 1\n O O20 1 0.66666667 0.33333333 0.59750000 1\n O O21 1 0.33333333 0.66666667 0.09750000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 6 ], "pseudopotential_md5": [ "a2f3b9aee48643a5d01b61fb839f4a0c", "4639aca3c71f2d7b4f16ff36478bfd25", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.22672969961248, -6.822813431045267e-12, 0 ], [ -6.823430709346212e-12, 3.2267296996099084, 0 ], [ 0, 0, 3.2629710849274893 ] ], "dte": [ [ [ 0, 0, 0.11504821442179904 ], [ 0, 0, 1.976431264883853e-12 ], [ 0.11504821442179904, 1.976431264883853e-12, 0 ] ], [ [ 0, 0, 1.976443490096004e-12 ], [ 0, 0, 0.11504821442435541 ], [ 1.9764338611481935e-12, 0.11504821442435541, 0 ] ], [ [ 0.11504821442179904, 1.9764446748775436e-12, 0 ], [ 1.9764338611481927e-12, 0.1150482144243554, 0 ], [ 0, 0, -0.6178049011813284 ] ] ] } },{ "nsites": 24, "MP_id": "mp-863374", "formula": "BiTeO4", "crystal_system": "monoclinic", "point_group": "m", "space_group": "Cc", "space_group_number": 9, "input_params": { "structure": "# generated using pymatgen\ndata_BiTeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.65225000\n_cell_length_b 7.06664520\n_cell_length_c 10.06693767\n_cell_angle_alpha 72.82188975\n_cell_angle_beta 73.69602261\n_cell_angle_gamma 66.42653730\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiTeO4\n_chemical_formula_sum 'Bi4 Te4 O16'\n_cell_volume 345.97714152\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.31840600 0.60628000 0.84585900 1\n Bi Bi1 1 0.95868700 0.74317200 0.25752600 1\n Bi Bi2 1 0.04061500 0.24317200 0.75752600 1\n Bi Bi3 1 0.22945500 0.10628000 0.34585900 1\n O O4 1 0.34363100 0.91959900 0.88121300 1\n O O5 1 0.91386200 0.95961800 0.40817600 1\n O O6 1 0.20693700 0.98979700 0.15839600 1\n O O7 1 0.52178500 0.78900500 0.41783200 1\n O O8 1 0.15562300 0.58780600 0.61695500 1\n O O9 1 0.71834400 0.45961800 0.90817600 1\n O O10 1 0.70591800 0.70422700 0.08073100 1\n O O11 1 0.64487000 0.48979700 0.65839600 1\n O O12 1 0.35941200 0.50425900 0.34313900 1\n O O13 1 0.27137800 0.28900500 0.91783200 1\n O O14 1 0.28924300 0.53454600 0.09622400 1\n O O15 1 0.85555700 0.41959900 0.38121300 1\n O O16 1 0.50912400 0.20422700 0.58073100 1\n O O17 1 0.79319000 0.00425900 0.84313900 1\n O O18 1 0.07998700 0.03454600 0.59622400 1\n O O19 1 0.63961600 0.08780600 0.11695500 1\n Te Te20 1 0.80635200 0.92821400 0.61552400 1\n Te Te21 1 0.50574500 0.50591700 0.49682300 1\n Te Te22 1 0.64991000 0.42821400 0.11552400 1\n Te Te23 1 0.49151500 0.00591700 0.99682300 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 5, 4 ], "pseudopotential_md5": [ "5205ca6ceb0b9f71438cc255d5469edc", "6a67bb186574a0a5520a65058db4c223", "9bb5366eae1a3c4e0525d0dc9941a6c5" ] }, "dte_output": { "eps_inf": [ [ 6.573485857926144, -5.551115123125783e-17, 0.2982835499606438 ], [ 1.0867300082656387e-17, 5.725564204347725, 2.62305715542145e-16 ], [ 0.298283549960644, 0, 6.1185827193750875 ] ], "dte": [ [ [ 9.628546583984594, -0.05789724131791099, -4.156533450894957 ], [ -0.05789724131791072, 1.6136118879342487, 0.0004958805904173912 ], [ -4.156533450894957, 0.0004958805904176305, -2.036021553744439 ] ], [ [ -0.05789724131791085, 1.6136118879342485, 0.0004958805904172565 ], [ 1.6136118879342487, -0.01744497098298706, 1.9442287732304973 ], [ 0.0004958805904175912, 1.9442287732304975, 0.01880733170805643 ] ], [ [ -4.156533450894958, 0.0004958805904176296, -2.036021553744439 ], [ 0.0004958805904173846, 1.944228773230497, 0.018807331708056697 ], [ -2.0360215537444395, 0.018807331708056655, -2.2488688896647675 ] ] ] } },{ "nsites": 22, "MP_id": "mp-10517", "formula": "LiScP2O7", "crystal_system": "monoclinic", "point_group": "2", "space_group": "P2_1", "space_group_number": 4, "input_params": { "structure": "# generated using pymatgen\ndata_LiScP2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.94000000\n_cell_length_b 8.39300000\n_cell_length_c 7.02100000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 109.71000002\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiScP2O7\n_chemical_formula_sum 'Li2 Sc2 P4 O14'\n_cell_volume 274.04553772\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.80400000 0.63500000 0.33700000 1\n Li Li1 1 0.19600000 0.13500000 0.66300000 1\n Sc Sc2 1 0.79100000 0.00000000 0.26800000 1\n Sc Sc3 1 0.20900000 0.50000000 0.73200000 1\n P P4 1 0.40800000 0.82100000 0.52700000 1\n P P5 1 0.79500000 0.71000000 0.92000000 1\n P P6 1 0.20500000 0.21000000 0.08000000 1\n P P7 1 0.59200000 0.32100000 0.47300000 1\n O O8 1 0.07500000 0.68200000 0.88500000 1\n O O9 1 0.61600000 0.85900000 0.76800000 1\n O O10 1 0.38400000 0.35900000 0.23200000 1\n O O11 1 0.80600000 0.46500000 0.50300000 1\n O O12 1 0.19400000 0.96500000 0.49700000 1\n O O13 1 0.40000000 0.31000000 0.59900000 1\n O O14 1 0.88400000 0.80100000 0.13000000 1\n O O15 1 0.11600000 0.30100000 0.87000000 1\n O O16 1 0.60000000 0.81000000 0.40100000 1\n O O17 1 0.76200000 0.15900000 0.49600000 1\n O O18 1 0.61200000 0.56500000 0.92800000 1\n O O19 1 0.23800000 0.65900000 0.50400000 1\n O O20 1 0.38800000 0.06500000 0.07200000 1\n O O21 1 0.92500000 0.18200000 0.11500000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 4, 5 ], "pseudopotential_md5": [ "95920038c34b571d4602d3c8edc376fd", "9c47eb5faa5d309169e03345c127c607", "8f0c7b8a958a80a8fb54c5edbccaafb8", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.975561236642173, 0, 0.0014222460055744169 ], [ 0, 2.995607879817283, 0 ], [ 0.0014222460055746122, 0, 2.908883715613223 ] ], "dte": [ [ [ 0, 1.07916430254777, 0 ], [ 1.07916430254777, 0, 0.37206268047777225 ], [ 0, 0.3720626804777724, 0 ] ], [ [ 1.07916430254777, 0, 0.3720626804777723 ], [ 0, -0.8613513677077849, 0 ], [ 0.3720626804777724, 0, -0.19205808990006068 ] ], [ [ 0, 0.3720626804777724, 0 ], [ 0.3720626804777724, 0, -0.19205808990006068 ], [ 0, -0.19205808990006068, 0 ] ] ] } },{ "nsites": 24, "MP_id": "mp-23363", "formula": "NaAlCl4", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_NaAlCl4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.16500000\n_cell_length_b 9.88700000\n_cell_length_c 10.31400000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaAlCl4\n_chemical_formula_sum 'Na4 Al4 Cl16'\n_cell_volume 628.67290347\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.06110000 0.53680000 0.62480000 1\n Na Na1 1 0.56110000 0.96320000 0.37520000 1\n Na Na2 1 0.93890000 0.03680000 0.87520000 1\n Na Na3 1 0.43890000 0.46320000 0.12480000 1\n Al Al4 1 0.54310000 0.26420000 0.71220000 1\n Al Al5 1 0.04310000 0.23580000 0.28780000 1\n Al Al6 1 0.45690000 0.76420000 0.78780000 1\n Al Al7 1 0.95690000 0.73580000 0.21220000 1\n Cl Cl8 1 0.19760000 0.25870000 0.71780000 1\n Cl Cl9 1 0.69760000 0.24130000 0.28220000 1\n Cl Cl10 1 0.80240000 0.75870000 0.78220000 1\n Cl Cl11 1 0.30240000 0.74130000 0.21780000 1\n Cl Cl12 1 0.64080000 0.43550000 0.60190000 1\n Cl Cl13 1 0.14080000 0.06450000 0.39810000 1\n Cl Cl14 1 0.35920000 0.93550000 0.89810000 1\n Cl Cl15 1 0.85920000 0.56450000 0.10190000 1\n Cl Cl16 1 0.82470000 0.72740000 0.40350000 1\n Cl Cl17 1 0.32470000 0.77260000 0.59650000 1\n Cl Cl18 1 0.17530000 0.22740000 0.09650000 1\n Cl Cl19 1 0.67530000 0.27260000 0.90350000 1\n Cl Cl20 1 0.17650000 0.41470000 0.37260000 1\n Cl Cl21 1 0.67650000 0.08530000 0.62740000 1\n Cl Cl22 1 0.82350000 0.91470000 0.12740000 1\n Cl Cl23 1 0.32350000 0.58530000 0.87260000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 4, 4 ], "pseudopotential_md5": [ "46c0edc0dbb85158a81fb84cd55fe3e3", "78862c5e78a128cf554d81281cb3e435", "4639aca3c71f2d7b4f16ff36478bfd25" ] }, "dte_output": { "eps_inf": [ [ 2.5899012690667735, 0, 0 ], [ 0, 2.589759110792364, 0 ], [ 0, 0, 2.5623486423790434 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -0.011985143707408129 ], [ 0, -0.011985143707408129, 0 ] ], [ [ 0, 0, -0.011985143707408129 ], [ 0, 0, 0 ], [ -0.011985143707408129, 0, 0 ] ], [ [ 0, -0.011985143707408124, 0 ], [ -0.011985143707408129, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 23, "MP_id": "mp-504894", "formula": "MgH12SeO9", "crystal_system": "trigonal", "point_group": "3", "space_group": "R3", "space_group_number": 146, "input_params": { "structure": "# generated using pymatgen\ndata_MgH12SeO9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.96499990\n_cell_length_b 5.96499990\n_cell_length_c 5.96499990\n_cell_angle_alpha 97.28000121\n_cell_angle_beta 97.28000121\n_cell_angle_gamma 97.28000121\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgH12SeO9\n_chemical_formula_sum 'Mg1 H12 Se1 O9'\n_cell_volume 206.62363717\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.00000000 0.00000000 0.00000000 1\n H H1 1 0.41500000 0.04500000 0.93200000 1\n H H2 1 0.93200000 0.41500000 0.04500000 1\n H H3 1 0.04500000 0.93200000 0.41500000 1\n H H4 1 0.35600000 0.22800000 0.86500000 1\n H H5 1 0.86500000 0.35600000 0.22800000 1\n H H6 1 0.22800000 0.86500000 0.35600000 1\n H H7 1 0.57900000 0.73000000 0.93400000 1\n H H8 1 0.93400000 0.57900000 0.73000000 1\n H H9 1 0.73000000 0.93400000 0.57900000 1\n H H10 1 0.63800000 0.82500000 0.18400000 1\n H H11 1 0.18400000 0.63800000 0.82500000 1\n H H12 1 0.82500000 0.18400000 0.63800000 1\n Se Se13 1 0.47820000 0.47820000 0.47820000 1\n O O14 1 0.42720000 0.51070000 0.75310000 1\n O O15 1 0.75310000 0.42720000 0.51070000 1\n O O16 1 0.51070000 0.75310000 0.42720000 1\n O O17 1 0.31950000 0.12750000 0.93590000 1\n O O18 1 0.93590000 0.31950000 0.12750000 1\n O O19 1 0.12750000 0.93590000 0.31950000 1\n O O20 1 0.67010000 0.85760000 0.04400000 1\n O O21 1 0.04400000 0.67010000 0.85760000 1\n O O22 1 0.85760000 0.04400000 0.67010000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "0fc3e6344aabf33cd3c7209e54d0eebd", "68e56088aa70f21e7fa64900e21985d4", "6a67bb186574a0a5520a65058db4c223", "fa0729850e676065240795e36d739da6" ] }, "dte_output": { "eps_inf": [ [ 2.309919350372865, 0, 0 ], [ 0, 2.3099193503721294, 0 ], [ 0, -6.403589216407771e-17, 2.270812093731559 ] ], "dte": [ [ [ 0.4191452485170884, 0.41725970731377476, 0.3347014363005011 ], [ 0.4172597073137747, -0.4191452485168532, 0 ], [ 0.3347014363005012, -2.3349373864660164e-17, 0 ] ], [ [ 0.41725970731377476, -0.419145248516853, 0 ], [ -0.4191452485168529, -0.41725970731354045, 0.3347014363003131 ], [ -1.1283097211549768e-16, 0.3347014363003131, 0 ] ], [ [ 0.3347014363005011, -2.3349373864660164e-17, 0 ], [ 9.339749545864066e-17, 0.3347014363003131, 0 ], [ -3.8703097475452795e-17, -2.3349373864660164e-17, -1.47972221053956 ] ] ] } },{ "nsites": 22, "MP_id": "mp-625151", "formula": "H7ClO3", "crystal_system": "monoclinic", "point_group": "m", "space_group": "Cc", "space_group_number": 9, "input_params": { "structure": "# generated using pymatgen\ndata_H7ClO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.33681244\n_cell_length_b 6.33681244\n_cell_length_c 6.71500000\n_cell_angle_alpha 108.99986295\n_cell_angle_beta 108.99986295\n_cell_angle_gamma 106.48805863\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H7ClO3\n_chemical_formula_sum 'H14 Cl2 O6'\n_cell_volume 216.94001910\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cl Cl0 1 0.16130000 0.83870000 0.50000000 1\n Cl Cl1 1 0.83870000 0.16130000 1.00000000 1\n H H2 1 0.82420200 0.83262700 0.47429300 1\n H H3 1 0.60281200 0.94250600 0.54682800 1\n H H4 1 0.83262700 0.82420200 0.97429300 1\n H H5 1 0.94250600 0.60281200 0.04682800 1\n H H6 1 0.19354400 0.30719200 0.24622600 1\n H H7 1 0.47993500 0.54939100 0.40378300 1\n H H8 1 0.54939100 0.47993500 0.90378300 1\n H H9 1 0.30719200 0.19354400 0.74622600 1\n H H10 1 0.38575400 0.87129200 0.16609800 1\n H H11 1 0.43140900 0.18315300 0.26838200 1\n H H12 1 0.59364700 0.08383000 0.13348800 1\n H H13 1 0.87129200 0.38575400 0.66609800 1\n H H14 1 0.18315300 0.43140900 0.76838200 1\n H H15 1 0.08383000 0.59364700 0.63348800 1\n O O16 1 0.66170000 0.82970000 0.46190000 1\n O O17 1 0.82970000 0.66170000 0.96190000 1\n O O18 1 0.36990000 0.37970000 0.36860000 1\n O O19 1 0.37970000 0.36990000 0.86860000 1\n O O20 1 0.47430000 0.04610000 0.19850000 1\n O O21 1 0.04610000 0.47430000 0.69850000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "4639aca3c71f2d7b4f16ff36478bfd25", "0fc3e6344aabf33cd3c7209e54d0eebd", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.4446352345537896, 2.220446049250313e-16, 0.032047734144741734 ], [ 2.412893304662249e-16, 2.432294844885425, 3.1276232773705344e-16 ], [ 0.032047734144742046, 2.220446049250313e-16, 2.273034324778924 ] ], "dte": [ [ [ -0.008226495776917508, -1.7158287789115081e-18, 0.18993383096754013 ], [ -1.2276107155837165e-16, 0.027526687225037913, 2.7798769948939994e-17 ], [ 0.18993383096753993, 6.115729388766799e-17, 0.5982041463648713 ] ], [ [ 1.0007557181618397e-16, 0.027526687225037906, -8.895606383660796e-17 ], [ 0.027526687225037785, 0, -0.08233480827420553 ], [ -1.3343409575491194e-16, -0.08233480827420553, 0 ] ], [ [ 0.18993383096754, -6.594878770971798e-17, 0.5982041463648712 ], [ 1.5074008619364108e-16, -0.08233480827420553, 0 ], [ 0.5982041463648713, 0, -1.343301544662751 ] ] ] } },{ "nsites": 22, "MP_id": "mp-23326", "formula": "Ca4Cl6O", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_Ca4Cl6O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.03300000\n_cell_length_b 9.03300000\n_cell_length_c 6.83270000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca4Cl6O\n_chemical_formula_sum 'Ca8 Cl12 O2'\n_cell_volume 482.82194903\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.80196000 0.19804000 0.49978000 1\n Ca Ca1 1 0.60392000 0.80196000 0.99978000 1\n Ca Ca2 1 0.19804000 0.39608000 0.99978000 1\n Ca Ca3 1 0.80196000 0.60392000 0.49978000 1\n Ca Ca4 1 0.39608000 0.19804000 0.49978000 1\n Ca Ca5 1 0.19804000 0.80196000 0.99978000 1\n Ca Ca6 1 0.66666667 0.33333333 0.92790000 1\n Ca Ca7 1 0.33333333 0.66666667 0.42790000 1\n Cl Cl8 1 0.86333000 0.13667000 0.88453000 1\n Cl Cl9 1 0.72666000 0.86333000 0.38453000 1\n Cl Cl10 1 0.13667000 0.27334000 0.38453000 1\n Cl Cl11 1 0.86333000 0.72666000 0.88453000 1\n Cl Cl12 1 0.27334000 0.13667000 0.88453000 1\n Cl Cl13 1 0.13667000 0.86333000 0.38453000 1\n Cl Cl14 1 0.46371000 0.53629000 0.70802000 1\n Cl Cl15 1 0.92742000 0.46371000 0.20802000 1\n Cl Cl16 1 0.53629000 0.07258000 0.20802000 1\n Cl Cl17 1 0.46371000 0.92742000 0.70802000 1\n Cl Cl18 1 0.07258000 0.53629000 0.70802000 1\n Cl Cl19 1 0.53629000 0.46371000 0.20802000 1\n O O20 1 0.66666667 0.33333333 0.60660000 1\n O O21 1 0.33333333 0.66666667 0.10660000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 6 ], "pseudopotential_md5": [ "50b0346df8142885c905516f5c91f0f7", "4639aca3c71f2d7b4f16ff36478bfd25", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.379880622207738, -8.048663129329624e-12, 2.9685045210231305e-27 ], [ -8.04889488392746e-12, 3.3798806222095283, 5.1416006529420316e-27 ], [ -2.9685045210579103e-27, 5.141600652942031e-27, 3.4176859253807383 ] ], "dte": [ [ [ 0, 0, -0.3033857135982988 ], [ 0, 0, 1.1752438699998564e-11 ], [ -0.30338571359829875, 1.1752478669453612e-11, 0 ] ], [ [ 0, 0, 1.175240994036878e-11 ], [ 0, 0, -0.30338571358614136 ], [ 1.1752424428708866e-11, -0.30338571358614136, 0 ] ], [ [ -0.30338571359829875, 1.175240792186196e-11, 0 ], [ 1.1752424428708866e-11, -0.30338571358614136, 0 ], [ 0, 0, 0.29402271817317926 ] ] ] } },{ "nsites": 22, "MP_id": "mp-23321", "formula": "Sr4Cl6O", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_Sr4Cl6O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.45130000\n_cell_length_b 9.45130000\n_cell_length_c 7.20360000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr4Cl6O\n_chemical_formula_sum 'Sr8 Cl12 O2'\n_cell_volume 557.26699028\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.19628001 0.39256001 0.89545000 1\n Sr Sr1 1 0.80372000 0.60743999 0.39545000 1\n Sr Sr2 1 0.39256001 0.19628001 0.39545000 1\n Sr Sr3 1 0.19628001 0.80372000 0.89545000 1\n Sr Sr4 1 0.60743999 0.80372000 0.89545000 1\n Sr Sr5 1 0.80372000 0.19628001 0.39545000 1\n Sr Sr6 1 0.33333333 0.66666667 0.32610000 1\n Sr Sr7 1 0.66666667 0.33333333 0.82610000 1\n Cl Cl8 1 0.86034001 0.72068001 0.78620000 1\n Cl Cl9 1 0.13965999 0.27931999 0.28620000 1\n Cl Cl10 1 0.72068001 0.86034000 0.28620000 1\n Cl Cl11 1 0.86034000 0.13965999 0.78620000 1\n Cl Cl12 1 0.53322000 0.46678000 0.10680000 1\n Cl Cl13 1 0.06644000 0.53322000 0.60680000 1\n Cl Cl14 1 0.46678000 0.93356000 0.60680000 1\n Cl Cl15 1 0.53322000 0.06644000 0.10680000 1\n Cl Cl16 1 0.93356000 0.46678000 0.10680000 1\n Cl Cl17 1 0.46678000 0.53322000 0.60680000 1\n Cl Cl18 1 0.13966000 0.86034001 0.28620000 1\n Cl Cl19 1 0.27931999 0.13966000 0.78620000 1\n O O20 1 0.66666667 0.33333333 0.50000000 1\n O O21 1 0.33333333 0.66666667 0.00000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 6 ], "pseudopotential_md5": [ "9260f71663173a4ca5a763931b7ca0c9", "4639aca3c71f2d7b4f16ff36478bfd25", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.180945466738964, -7.050569022590652e-12, -1.4185615382982679e-27 ], [ -7.049694161764819e-12, 3.1809454667487937, -2.4570206580149575e-27 ], [ 1.418561538314153e-27, -2.4570206580149575e-27, 3.215977644759276 ] ], "dte": [ [ [ 0, 0, -0.025904175998758484 ], [ 0, 0, -3.908834403726725e-13 ], [ -0.025904175998758484, -3.908812760005533e-13, 0 ] ], [ [ 0, 0, -3.9087807670272e-13 ], [ 0, 0, -0.025904175999423275 ], [ -3.908811114712785e-13, -0.025904175999423275, 0 ] ], [ [ -0.025904175998758484, -3.9087923099575925e-13, 0 ], [ -3.908811114712785e-13, -0.025904175999423275, 0 ], [ 0, 0, -0.058457653255218144 ] ] ] } },{ "nsites": 22, "MP_id": "mp-29909", "formula": "Ba4I6O", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_Ba4I6O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.83800000\n_cell_length_b 10.83800000\n_cell_length_c 8.41000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba4I6O\n_chemical_formula_sum 'Ba8 I12 O2'\n_cell_volume 855.50966636\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.79641001 0.59282001 0.12927000 1\n Ba Ba1 1 0.20358999 0.79641001 0.62927000 1\n Ba Ba2 1 0.59282001 0.79641001 0.62927000 1\n Ba Ba3 1 0.40717999 0.20358999 0.12927000 1\n Ba Ba4 1 0.79641001 0.20358999 0.12927000 1\n Ba Ba5 1 0.20358999 0.40717999 0.62927000 1\n Ba Ba6 1 0.66666667 0.33333333 0.52342000 1\n Ba Ba7 1 0.33333333 0.66666667 0.02342000 1\n I I8 1 0.86333001 0.72666001 0.51355000 1\n I I9 1 0.13666999 0.86333001 0.01355000 1\n I I10 1 0.72666001 0.86333001 0.01355000 1\n I I11 1 0.27333999 0.13666999 0.51355000 1\n I I12 1 0.86333001 0.13666999 0.51355000 1\n I I13 1 0.13666999 0.27333999 0.01355000 1\n I I14 1 0.53228000 0.46772000 0.82627000 1\n I I15 1 0.06456000 0.53228000 0.32627000 1\n I I16 1 0.46772000 0.93544000 0.32627000 1\n I I17 1 0.53228000 0.06456000 0.82627000 1\n I I18 1 0.93544000 0.46772000 0.82627000 1\n I I19 1 0.46772000 0.53228000 0.32627000 1\n O O20 1 0.66666667 0.33333333 0.22120000 1\n O O21 1 0.33333333 0.66666667 0.72120000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 6 ], "pseudopotential_md5": [ "a2f3b9aee48643a5d01b61fb839f4a0c", "5ef4a49740ca641f136ea9d6dc184ba3", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.235780217331264, 0, 1.237059481984703e-27 ], [ 4.440892098500626e-16, 4.235780217318204, 2.142649874778017e-27 ], [ -1.2370594819847028e-27, 2.1426498747780177e-27, 4.272801834057663 ] ], "dte": [ [ [ 0, 0, -1.5629992908567376 ], [ 0, 0, -3.410237705736986e-11 ], [ -1.5629992908567374, -3.410237705736986e-11, 0 ] ], [ [ 0, 0, -3.4102217847058846e-11 ], [ 0, 0, -1.5629992908898063 ], [ -3.4102520637387606e-11, -1.562999290889807, 0 ] ], [ [ -1.5629992908567374, -3.4102341707638814e-11, 0 ], [ -3.4102520637387606e-11, -1.5629992908898063, 0 ], [ 0, 0, 2.023445532575601 ] ] ] } },{ "nsites": 24, "MP_id": "mp-13252", "formula": "SnB4O7", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pmn2_1", "space_group_number": 31, "input_params": { "structure": "# generated using pymatgen\ndata_SnB4O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.85340000\n_cell_length_b 4.44840000\n_cell_length_c 4.23430000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnB4O7\n_chemical_formula_sum 'Sn2 B8 O14'\n_cell_volume 204.43312423\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.50000000 0.82402000 0.60446000 1\n Sn Sn1 1 0.00000000 0.17598000 0.10446000 1\n B B2 1 0.12250000 0.67280000 0.55650000 1\n B B3 1 0.75190000 0.82510000 0.02580000 1\n B B4 1 0.74810000 0.17490000 0.52580000 1\n B B5 1 0.37750000 0.32720000 0.05650000 1\n B B6 1 0.62250000 0.32720000 0.05650000 1\n B B7 1 0.87750000 0.67280000 0.55650000 1\n B B8 1 0.24810000 0.82510000 0.02580000 1\n B B9 1 0.25190000 0.17490000 0.52580000 1\n O O10 1 0.50000000 0.23090000 0.94590000 1\n O O11 1 0.00000000 0.76910000 0.44590000 1\n O O12 1 0.21970000 0.87020000 0.38120000 1\n O O13 1 0.28030000 0.12980000 0.88120000 1\n O O14 1 0.71970000 0.12980000 0.88120000 1\n O O15 1 0.78030000 0.87020000 0.38120000 1\n O O16 1 0.14220000 0.35740000 0.47630000 1\n O O17 1 0.35780000 0.64260000 0.97630000 1\n O O18 1 0.64220000 0.64260000 0.97630000 1\n O O19 1 0.85780000 0.35740000 0.47630000 1\n O O20 1 0.13720000 0.72670000 0.88840000 1\n O O21 1 0.36280000 0.27330000 0.38840000 1\n O O22 1 0.63720000 0.27330000 0.38840000 1\n O O23 1 0.86280000 0.72670000 0.88840000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 3, 7, 7 ], "pseudopotential_md5": [ "f84a115f23f9b72bbf9f1e82f94244d9", "a56ac0da7a5d90a8a4b533ffd7c59980", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.9823804854856863, 0, 0 ], [ 0, 3.9713838545035194, 0 ], [ 0, 0, 3.907726369653546 ] ], "dte": [ [ [ 0, 0, -2.1648457636015412 ], [ 0, 0, 0 ], [ -2.1648457636015404, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -2.3713877022939998 ], [ 0, -2.3713877022939993, 0 ] ], [ [ -2.1648457636015404, 0, 0 ], [ 0, -2.3713877022939998, 0 ], [ 0, 0, 0.7542033178567681 ] ] ] } },{ "nsites": 24, "MP_id": "mp-6655", "formula": "Y2Be2SiO7", "crystal_system": "tetragonal", "point_group": "-42m", "space_group": "P-42_1m", "space_group_number": 113, "input_params": { "structure": "# generated using pymatgen\ndata_Y2Be2SiO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.27300000\n_cell_length_b 7.27300000\n_cell_length_c 4.75100000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y2Be2SiO7\n_chemical_formula_sum 'Y4 Be4 Si2 O14'\n_cell_volume 251.31140928\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.34080000 0.15920000 0.50660000 1\n Y Y1 1 0.15920000 0.65920000 0.49340000 1\n Y Y2 1 0.84080000 0.34080000 0.49340000 1\n Y Y3 1 0.65920000 0.84080000 0.50660000 1\n Be Be4 1 0.63420000 0.13420000 0.04450000 1\n Be Be5 1 0.86580000 0.63420000 0.95550000 1\n Be Be6 1 0.13420000 0.36580000 0.95550000 1\n Be Be7 1 0.36580000 0.86580000 0.04450000 1\n Si Si8 1 0.50000000 0.50000000 0.00000000 1\n Si Si9 1 0.00000000 0.00000000 0.00000000 1\n O O10 1 0.16270000 0.91720000 0.20010000 1\n O O11 1 0.91720000 0.83730000 0.79990000 1\n O O12 1 0.08280000 0.16270000 0.79990000 1\n O O13 1 0.83730000 0.08280000 0.20010000 1\n O O14 1 0.33730000 0.41720000 0.79990000 1\n O O15 1 0.66270000 0.58280000 0.79990000 1\n O O16 1 0.41720000 0.66270000 0.20010000 1\n O O17 1 0.58280000 0.33730000 0.20010000 1\n O O18 1 0.85890000 0.64110000 0.29680000 1\n O O19 1 0.64110000 0.14110000 0.70320000 1\n O O20 1 0.35890000 0.85890000 0.70320000 1\n O O21 1 0.14110000 0.35890000 0.29680000 1\n O O22 1 0.00000000 0.50000000 0.81710000 1\n O O23 1 0.50000000 0.00000000 0.18290000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 4, 4, 7 ], "pseudopotential_md5": [ "673c079459e78b6175bf666abf132fe6", "71eb38186aae5de00092c739eca2551f", "c43b6e679740ef26375b1564b7e28ec5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.671831776598654, 0, 0 ], [ 0, 3.671831776598654, 0 ], [ 0, 0, 3.504151840038477 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 0.4300860880069661 ], [ 0, 0.4300860880069661, 0 ] ], [ [ 0, 0, 0.4300860880069661 ], [ 0, 0, 0 ], [ 0.4300860880069661, 0, 0 ] ], [ [ 0, 0.4300860880069661, 0 ], [ 0.4300860880069661, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 24, "MP_id": "mp-6564", "formula": "Sr2MgSi2O7", "crystal_system": "tetragonal", "point_group": "-42m", "space_group": "P-42_1m", "space_group_number": 113, "input_params": { "structure": "# generated using pymatgen\ndata_Sr2MgSi2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.01100000\n_cell_length_b 8.01100000\n_cell_length_c 5.16300000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2MgSi2O7\n_chemical_formula_sum 'Sr4 Mg2 Si4 O14'\n_cell_volume 331.34131272\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.16670000 0.66670000 0.50660000 1\n Sr Sr1 1 0.66670000 0.83330000 0.49340000 1\n Sr Sr2 1 0.33330000 0.16670000 0.49340000 1\n Sr Sr3 1 0.83330000 0.33330000 0.50660000 1\n Mg Mg4 1 0.00000000 0.00000000 0.00000000 1\n Mg Mg5 1 0.50000000 0.50000000 0.00000000 1\n Si Si6 1 0.36340000 0.86340000 0.93400000 1\n Si Si7 1 0.63660000 0.13660000 0.93400000 1\n Si Si8 1 0.86340000 0.63660000 0.06600000 1\n Si Si9 1 0.13660000 0.36340000 0.06600000 1\n O O10 1 0.42290000 0.68570000 0.80800000 1\n O O11 1 0.57710000 0.31430000 0.80800000 1\n O O12 1 0.31430000 0.42290000 0.19200000 1\n O O13 1 0.68570000 0.57710000 0.19200000 1\n O O14 1 0.18570000 0.92290000 0.80800000 1\n O O15 1 0.92290000 0.81430000 0.19200000 1\n O O16 1 0.07710000 0.18570000 0.19200000 1\n O O17 1 0.81430000 0.07710000 0.80800000 1\n O O18 1 0.35100000 0.85100000 0.26900000 1\n O O19 1 0.85100000 0.64900000 0.73100000 1\n O O20 1 0.00000000 0.50000000 0.15300000 1\n O O21 1 0.50000000 0.00000000 0.84700000 1\n O O22 1 0.64900000 0.14900000 0.26900000 1\n O O23 1 0.14900000 0.35100000 0.73100000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 4, 4, 7 ], "pseudopotential_md5": [ "9260f71663173a4ca5a763931b7ca0c9", "68e56088aa70f21e7fa64900e21985d4", "c43b6e679740ef26375b1564b7e28ec5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.8912183831597886, 0, 0 ], [ 0, 2.8912183831597886, 0 ], [ 0, 0, 2.9822470433629706 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -0.16606805581909986 ], [ 0, -0.16606805581909986, 0 ] ], [ [ 0, 0, -0.16606805581909986 ], [ 0, 0, 0 ], [ -0.16606805581909986, 0, 0 ] ], [ [ 0, -0.16606805581909986, 0 ], [ -0.16606805581909986, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 24, "MP_id": "mp-27755", "formula": "KAlCl4", "crystal_system": "monoclinic", "point_group": "2", "space_group": "P2_1", "space_group_number": 4, "input_params": { "structure": "# generated using pymatgen\ndata_KAlCl4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.18300000\n_cell_length_b 10.48100000\n_cell_length_c 9.27300046\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 93.10000088\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KAlCl4\n_chemical_formula_sum 'K4 Al4 Cl16'\n_cell_volume 697.09647580\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.44410000 0.08220000 0.94520000 1\n K K1 1 0.55590000 0.58220000 0.05480000 1\n K K2 1 0.05280000 0.69510000 0.55660000 1\n K K3 1 0.94720000 0.19510000 0.44340000 1\n Al Al4 1 0.00680000 0.33520000 0.93360000 1\n Al Al5 1 0.99320000 0.83520000 0.06640000 1\n Al Al6 1 0.49180000 0.44350000 0.56410000 1\n Al Al7 1 0.50820000 0.94350000 0.43590000 1\n Cl Cl8 1 0.02630000 0.17370000 0.79770000 1\n Cl Cl9 1 0.97370000 0.67370000 0.20230000 1\n Cl Cl10 1 0.94470000 0.50860000 0.82000000 1\n Cl Cl11 1 0.05530000 0.00860000 0.18000000 1\n Cl Cl12 1 0.78790000 0.30860000 0.07820000 1\n Cl Cl13 1 0.21210000 0.80860000 0.92180000 1\n Cl Cl14 1 0.26560000 0.34800000 0.05840000 1\n Cl Cl15 1 0.73440000 0.84800000 0.94160000 1\n Cl Cl16 1 0.46970000 0.60720000 0.69960000 1\n Cl Cl17 1 0.53030000 0.10720000 0.30040000 1\n Cl Cl18 1 0.54090000 0.27700000 0.68920000 1\n Cl Cl19 1 0.45910000 0.77700000 0.31080000 1\n Cl Cl20 1 0.71490000 0.46790000 0.42550000 1\n Cl Cl21 1 0.28510000 0.96790000 0.57450000 1\n Cl Cl22 1 0.23410000 0.42820000 0.44230000 1\n Cl Cl23 1 0.76590000 0.92820000 0.55770000 1\n", "ecut": 36, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 4, 5 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "78862c5e78a128cf554d81281cb3e435", "4639aca3c71f2d7b4f16ff36478bfd25" ] }, "dte_output": { "eps_inf": [ [ 2.508335166331123, 0, 0.004716032388461815 ], [ 0, 2.4928899637141346, 0 ], [ 0.004716032388461827, 0, 2.4767701934173103 ] ], "dte": [ [ [ 0, -0.002884278232319858, 0 ], [ -0.002884278232319858, 0, 0.008618008610716895 ], [ 0, 0.008618008610716895, 0 ] ], [ [ -0.0028842782323198566, 0, 0.008618008610716894 ], [ 0, 0.013433524509753186, 0 ], [ 0.008618008610716895, 0, -0.029551030714886992 ] ], [ [ 0, 0.008618008610716894, 0 ], [ 0.008618008610716894, 0, -0.029551030714886992 ], [ 0, -0.029551030714886992, 0 ] ] ] } },{ "nsites": 24, "MP_id": "mp-23672", "formula": "PH6NO4", "crystal_system": "tetragonal", "point_group": "-42m", "space_group": "I-42d", "space_group_number": 122, "input_params": { "structure": "# generated using pymatgen\ndata_PH6NO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.48805695\n_cell_length_b 6.48805695\n_cell_length_c 6.48805695\n_cell_angle_alpha 109.00181908\n_cell_angle_beta 109.70643004\n_cell_angle_gamma 109.70643004\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PH6NO4\n_chemical_formula_sum 'P2 H12 N2 O8'\n_cell_volume 210.23268099\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.09240000 0.53170000 0.40710000 1\n H H1 1 0.90760000 0.31470000 0.43930000 1\n H H2 1 0.40760000 0.18930000 0.56470000 1\n H H3 1 0.12460000 0.59290000 0.68530000 1\n H H4 1 0.87540000 0.56070000 0.46830000 1\n H H5 1 0.37540000 0.21830000 0.81070000 1\n H H6 1 0.39430000 0.37500000 0.26930000 1\n H H7 1 0.59240000 0.15710000 0.78170000 1\n H H8 1 0.60570000 0.87500000 0.98070000 1\n H H9 1 0.10570000 0.73070000 0.12500000 1\n H H10 1 0.89430000 0.01930000 0.62500000 1\n H H11 1 0.62460000 0.43530000 0.84290000 1\n N N12 1 0.00000000 0.50000000 0.50000000 1\n N N13 1 0.50000000 0.25000000 0.75000000 1\n O O14 1 0.73240000 0.01270000 0.44970000 1\n O O15 1 0.23240000 0.19970000 0.26270000 1\n O O16 1 0.76760000 0.03030000 0.96730000 1\n O O17 1 0.26760000 0.71730000 0.28030000 1\n O O18 1 0.43700000 0.71970000 0.98730000 1\n O O19 1 0.56300000 0.55030000 0.28270000 1\n O O20 1 0.06300000 0.03270000 0.80030000 1\n O O21 1 0.93700000 0.73730000 0.96970000 1\n P P22 1 0.50000000 0.75000000 0.25000000 1\n P P23 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 44, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 3, 3, 3 ], "pseudopotential_md5": [ "0fc3e6344aabf33cd3c7209e54d0eebd", "e138216fe41ba3e27e637b05d9f4fd1d", "6a67bb186574a0a5520a65058db4c223", "8f0c7b8a958a80a8fb54c5edbccaafb8" ] }, "dte_output": { "eps_inf": [ [ 2.444261785890983, 0, 0 ], [ 0, 2.444261785890984, 0 ], [ -4.440892098500626e-16, 4.440892098500626e-16, 2.2284448384740845 ] ], "dte": [ [ [ 8.997528240603175e-10, 2.8759208071229096e-10, 1.4877909036173778e-9 ], [ 2.8759221840351547e-10, -1.4749371082923194e-9, -0.6578501310636584 ], [ 1.487790857720303e-9, -0.6578501310636584, 8.904208829828938e-10 ] ], [ [ 2.875921421160007e-10, -1.4749371065276062e-9, -0.6578501310636582 ], [ -1.4749371524246814e-9, 2.6622821260264657e-9, 1.4877910571850048e-9 ], [ -0.6578501310636582, 1.4877910056271765e-9, 2.926264804458554e-10 ] ], [ [ 1.4877910289551209e-9, -0.6578501310636582, 8.904209682573089e-10 ], [ -0.6578501310636583, 1.4877908729336798e-9, 2.926263340234621e-10 ], [ 8.904210141543838e-10, 2.926263860306093e-10, -9.234825643815498e-10 ] ] ] } },{ "nsites": 24, "MP_id": "mp-28123", "formula": "H7NF4", "crystal_system": "trigonal", "point_group": "3m", "space_group": "R3c", "space_group_number": 161, "input_params": { "structure": "# generated using pymatgen\ndata_H7NF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.03668848\n_cell_length_b 6.03668848\n_cell_length_c 6.03668848\n_cell_angle_alpha 79.51002108\n_cell_angle_beta 79.51002108\n_cell_angle_gamma 79.51002108\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H7NF4\n_chemical_formula_sum 'H14 N2 F8'\n_cell_volume 210.15671647\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n F F0 1 0.76077000 0.76077000 0.76077000 1\n F F1 1 0.26077000 0.26077000 0.26077000 1\n F F2 1 0.05358000 0.43346000 0.73569000 1\n F F3 1 0.43346000 0.73569000 0.05358000 1\n F F4 1 0.73569000 0.05358000 0.43346000 1\n F F5 1 0.93346000 0.55358000 0.23569000 1\n F F6 1 0.55358000 0.23569000 0.93346000 1\n F F7 1 0.23569000 0.93346000 0.55358000 1\n H H8 1 0.96000000 0.54000000 0.74700000 1\n H H9 1 0.54000000 0.74700000 0.96000000 1\n H H10 1 0.74700000 0.96000000 0.54000000 1\n H H11 1 0.04000000 0.46000000 0.24700000 1\n H H12 1 0.46000000 0.24700000 0.04000000 1\n H H13 1 0.24700000 0.04000000 0.46000000 1\n H H14 1 0.13000000 0.92700000 0.01200000 1\n H H15 1 0.92700000 0.01200000 0.13000000 1\n H H16 1 0.01200000 0.13000000 0.92700000 1\n H H17 1 0.42700000 0.63000000 0.51200000 1\n H H18 1 0.63000000 0.51200000 0.42700000 1\n H H19 1 0.51200000 0.42700000 0.63000000 1\n H H20 1 0.93000000 0.93000000 0.93000000 1\n H H21 1 0.43000000 0.43000000 0.43000000 1\n N N22 1 0.00000000 0.00000000 0.00000000 1\n N N23 1 0.50000000 0.50000000 0.50000000 1\n", "ecut": 42, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "82c09b18983741da05a8b805736f3791", "0fc3e6344aabf33cd3c7209e54d0eebd", "e138216fe41ba3e27e637b05d9f4fd1d" ] }, "dte_output": { "eps_inf": [ [ 1.6978522579880755, -1.8558993240119624e-16, 1.6947555053126807e-16 ], [ -3.885780586188048e-16, 1.6978522579875739, 2.958744360626042e-12 ], [ 0, 2.9586333383235797e-12, 1.6828076024335419 ] ], "dte": [ [ [ 0, 0.02005450305285923, 0.07128231596405615 ], [ 0.020054503052859225, 0, 0 ], [ 0.07128231596405617, 0, 0 ] ], [ [ 0.02005450305285923, 0, 0 ], [ 0, -0.020054503051609267, 0.07128231596400492 ], [ 0, 0.07128231596400492, -4.0833891958522577e-13 ] ], [ [ 0.0712823159640562, 0, 0 ], [ 0, 0.07128231596400487, -4.0833891958522577e-13 ], [ 0, -4.0833318037709096e-13, -0.0942353816185458 ] ] ] } },{ "nsites": 24, "MP_id": "mp-9747", "formula": "B4PbO7", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pmn2_1", "space_group_number": 31, "input_params": { "structure": "# generated using pymatgen\ndata_B4PbO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.86000000\n_cell_length_b 4.46300000\n_cell_length_c 4.25100000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural B4PbO7\n_chemical_formula_sum 'B8 Pb2 O14'\n_cell_volume 206.03823318\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.24790000 0.18000000 0.99700000 1\n B B1 1 0.25210000 0.82000000 0.49700000 1\n B B2 1 0.37760000 0.67500000 0.02500000 1\n B B3 1 0.12240000 0.32500000 0.52500000 1\n B B4 1 0.87760000 0.32500000 0.52500000 1\n B B5 1 0.62240000 0.67500000 0.02500000 1\n B B6 1 0.74790000 0.82000000 0.49700000 1\n B B7 1 0.75210000 0.18000000 0.99700000 1\n Pb Pb8 1 0.50000000 0.19835000 0.53180000 1\n Pb Pb9 1 0.00000000 0.80165000 0.03180000 1\n O O10 1 0.14480000 0.63800000 0.45000000 1\n O O11 1 0.36390000 0.73000000 0.35700000 1\n O O12 1 0.13610000 0.27000000 0.85700000 1\n O O13 1 0.86390000 0.27000000 0.85700000 1\n O O14 1 0.71950000 0.87200000 0.85000000 1\n O O15 1 0.78050000 0.12800000 0.35000000 1\n O O16 1 0.21950000 0.12800000 0.35000000 1\n O O17 1 0.28050000 0.87200000 0.85000000 1\n O O18 1 0.64480000 0.36200000 0.95000000 1\n O O19 1 0.85520000 0.63800000 0.45000000 1\n O O20 1 0.50000000 0.76500000 0.91600000 1\n O O21 1 0.00000000 0.23500000 0.41600000 1\n O O22 1 0.63610000 0.73000000 0.35700000 1\n O O23 1 0.35520000 0.36200000 0.95000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 3, 7, 7 ], "pseudopotential_md5": [ "a56ac0da7a5d90a8a4b533ffd7c59980", "f3e4d22595fe0a0fe89ff4a376f9cf5c", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.8968958521118715, 0, 0 ], [ 0, 3.940972356319567, 0 ], [ 0, 0, 3.904268020301375 ] ], "dte": [ [ [ 0, 0, -2.1331815861029546 ], [ 0, 0, 0 ], [ -2.133181586102955, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -1.9231215912360704 ], [ 0, -1.9231215912360704, 0 ] ], [ [ -2.133181586102955, 0, 0 ], [ 0, -1.9231215912360704, 0 ], [ 0, 0, 2.114821767539495 ] ] ] } },{ "nsites": 24, "MP_id": "mp-558753", "formula": "BiB2O4F", "crystal_system": "trigonal", "point_group": "3", "space_group": "P3_2", "space_group_number": 145, "input_params": { "structure": "# generated using pymatgen\ndata_BiB2O4F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.71470010\n_cell_length_b 6.71470010\n_cell_length_c 6.46880000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiB2O4F\n_chemical_formula_sum 'Bi3 B6 O12 F3'\n_cell_volume 252.58502330\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.23310000 0.29310000 0.78573300 1\n Bi Bi1 1 0.06000000 0.76690000 0.11906633 1\n Bi Bi2 1 0.70690000 0.94000000 0.45239967 1\n B B3 1 0.76500000 0.31600000 0.78366700 1\n B B4 1 0.67800000 0.95900000 0.99833300 1\n B B5 1 0.55100000 0.23500000 0.11700033 1\n B B6 1 0.28100000 0.32200000 0.33166633 1\n B B7 1 0.68400000 0.44900000 0.45033367 1\n B B8 1 0.04100000 0.71900000 0.66499967 1\n O O9 1 0.33500000 0.18800000 0.19666700 1\n O O10 1 0.97700000 0.53400000 0.80800000 1\n O O11 1 0.70500000 0.27900000 0.56466700 1\n O O12 1 0.72100000 0.42600000 0.23133367 1\n O O13 1 0.46600000 0.44300000 0.47466667 1\n O O14 1 0.81200000 0.14700000 0.86333367 1\n O O15 1 0.10400000 0.90200000 0.79500000 1\n O O16 1 0.55700000 0.02300000 0.14133333 1\n O O17 1 0.79800000 0.89600000 0.12833333 1\n O O18 1 0.85300000 0.66500000 0.53000033 1\n O O19 1 0.57400000 0.29500000 0.89800033 1\n O O20 1 0.09800000 0.20200000 0.46166667 1\n F F21 1 0.23400000 0.46600000 0.21066700 1\n F F22 1 0.53400000 0.76800000 0.87733367 1\n F F23 1 0.23200000 0.76600000 0.54400033 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "5205ca6ceb0b9f71438cc255d5469edc", "a56ac0da7a5d90a8a4b533ffd7c59980", "6a67bb186574a0a5520a65058db4c223", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 4.003309347359185, -3.228029433609961e-16, 0 ], [ -4.440892098500626e-16, 4.003309347363176, 0 ], [ 0, 0, 4.055997171905494 ] ], "dte": [ [ [ -1.468133420266758, 4.9906337566223336, 3.1022407057442734 ], [ 4.990633756622334, 1.4681334198609628, 9.309077611341071e-10 ], [ 3.1022407057442734, 9.309074555240605e-10, 2.1520322898474325e-9 ] ], [ [ 4.9906337566223336, 1.4681334198609635, 9.30907987897247e-10 ], [ 1.4681334198609635, -4.990633756393555, 3.102240706823316 ], [ 9.309075508909688e-10, 3.102240706823316, -1.2424764218490072e-9 ] ], [ [ 3.102240705744274, 9.309075615748114e-10, 2.1520322898474325e-9 ], [ 9.309075508909688e-10, 3.102240706823316, -1.2424764218490072e-9 ], [ 2.1520322898474325e-9, -1.2424764218490072e-9, -5.466665599564497 ] ] ] } },{ "nsites": 24, "MP_id": "mp-23843", "formula": "LiHSeO3", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_LiHSeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.05790000\n_cell_length_b 5.22130000\n_cell_length_c 11.18680000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiHSeO3\n_chemical_formula_sum 'Li4 H4 Se4 O12'\n_cell_volume 295.43011229\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.99230000 0.93300000 0.66678000 1\n Li Li1 1 0.49230000 0.56700000 0.33322000 1\n Li Li2 1 0.00770000 0.43300000 0.83322000 1\n Li Li3 1 0.50770000 0.06700000 0.16678000 1\n H H4 1 0.96000000 0.91200000 0.09800000 1\n H H5 1 0.46000000 0.58800000 0.90200000 1\n H H6 1 0.04000000 0.41200000 0.40200000 1\n H H7 1 0.54000000 0.08800000 0.59800000 1\n Se Se8 1 0.88182000 0.51684000 0.10291000 1\n Se Se9 1 0.38182000 0.98316000 0.89709000 1\n Se Se10 1 0.11818000 0.01684000 0.39709000 1\n Se Se11 1 0.61818000 0.48316000 0.60291000 1\n O O12 1 0.76453000 0.45826000 0.96669000 1\n O O13 1 0.85507000 0.58553000 0.69287000 1\n O O14 1 0.14493000 0.08553000 0.80713000 1\n O O15 1 0.64493000 0.41447000 0.19287000 1\n O O16 1 0.67861000 0.14624000 0.61597000 1\n O O17 1 0.17861000 0.35376000 0.38403000 1\n O O18 1 0.32139000 0.64624000 0.88403000 1\n O O19 1 0.82139000 0.85376000 0.11597000 1\n O O20 1 0.23547000 0.95826000 0.53331000 1\n O O21 1 0.73547000 0.54174000 0.46669000 1\n O O22 1 0.35507000 0.91447000 0.30713000 1\n O O23 1 0.26453000 0.04174000 0.03331000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 6, 3 ], "pseudopotential_md5": [ "95920038c34b571d4602d3c8edc376fd", "0fc3e6344aabf33cd3c7209e54d0eebd", "fa0729850e676065240795e36d739da6", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.470251648884241, 0, 0 ], [ 0, 2.76612451041295, 0 ], [ 0, 0, 2.8091916605059764 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 0.5046731276760545 ], [ 0, 0.5046731276760545, 0 ] ], [ [ 0, 0, 0.5046731276760545 ], [ 0, 0, 0 ], [ 0.5046731276760545, 0, 0 ] ], [ [ 0, 0.5046731276760545, 0 ], [ 0.5046731276760545, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 24, "MP_id": "mp-3491", "formula": "NbSbO4", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pna2_1", "space_group_number": 33, "input_params": { "structure": "# generated using pymatgen\ndata_NbSbO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.58700000\n_cell_length_b 4.94600000\n_cell_length_c 11.81600000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSbO4\n_chemical_formula_sum 'Nb4 Sb4 O16'\n_cell_volume 326.51509643\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.60630000 0.50130000 0.50000000 1\n Nb Nb1 1 0.39370000 0.49870000 0.00000000 1\n Nb Nb2 1 0.10630000 0.99870000 0.50000000 1\n Nb Nb3 1 0.89370000 0.00130000 0.00000000 1\n Sb Sb4 1 0.99090000 0.44710000 0.74780000 1\n Sb Sb5 1 0.00910000 0.55290000 0.24780000 1\n Sb Sb6 1 0.49090000 0.05290000 0.74780000 1\n Sb Sb7 1 0.50910000 0.94710000 0.24780000 1\n O O8 1 0.88260000 0.25460000 0.45880000 1\n O O9 1 0.11740000 0.74540000 0.95880000 1\n O O10 1 0.38260000 0.24540000 0.45880000 1\n O O11 1 0.61740000 0.75460000 0.95880000 1\n O O12 1 0.65700000 0.33210000 0.65930000 1\n O O13 1 0.34300000 0.66790000 0.15930000 1\n O O14 1 0.15700000 0.16790000 0.65930000 1\n O O15 1 0.84300000 0.83210000 0.15930000 1\n O O16 1 0.83020000 0.17400000 0.85200000 1\n O O17 1 0.16980000 0.82600000 0.35200000 1\n O O18 1 0.33020000 0.32600000 0.85200000 1\n O O19 1 0.66980000 0.67400000 0.35200000 1\n O O20 1 0.60090000 0.24510000 0.05700000 1\n O O21 1 0.39910000 0.75490000 0.55700000 1\n O O22 1 0.10090000 0.25490000 0.05700000 1\n O O23 1 0.89910000 0.74510000 0.55700000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 7, 3 ], "pseudopotential_md5": [ "25c7cdfeba6cdcb245218a1c435aa626", "f8f61f2b53a4efa1d1e5aa3360537152", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 6.2871771948545865, 0, 0 ], [ 0, 5.9464858594434045, 0 ], [ 0, 0, 5.991197431516397 ] ], "dte": [ [ [ 0, 0, 2.68809490278777 ], [ 0, 0, 0 ], [ 2.68809490278777, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -2.70473744058486 ], [ 0, -2.7047374405848617, 0 ] ], [ [ 2.68809490278777, 0, 0 ], [ 0, -2.70473744058486, 0 ], [ 0, 0, -5.38637091158951 ] ] ] } },{ "nsites": 24, "MP_id": "mp-21266", "formula": "BPPbO5", "crystal_system": "trigonal", "point_group": "32", "space_group": "P3_121", "space_group_number": 152, "input_params": { "structure": "# generated using pymatgen\ndata_BPPbO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.85100000\n_cell_length_b 6.85100000\n_cell_length_c 6.82100000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BPPbO5\n_chemical_formula_sum 'B3 P3 Pb3 O15'\n_cell_volume 277.25961522\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.09210000 0.09210000 0.00000000 1\n B B1 1 0.00000000 0.90790000 0.66666667 1\n B B2 1 0.90790000 0.00000000 0.33333333 1\n P P3 1 0.60870000 0.60870000 0.50000000 1\n P P4 1 0.00000000 0.39130000 0.16666667 1\n P P5 1 0.39130000 0.00000000 0.83333333 1\n Pb Pb6 1 0.60830000 0.60830000 0.00000000 1\n Pb Pb7 1 0.00000000 0.39170000 0.66666667 1\n Pb Pb8 1 0.39170000 0.00000000 0.33333333 1\n O O9 1 0.85940000 0.41920000 0.02910000 1\n O O10 1 0.58080000 0.44020000 0.36243333 1\n O O11 1 0.55980000 0.14060000 0.69576667 1\n O O12 1 0.94880000 0.00000000 0.83333333 1\n O O13 1 0.00000000 0.94880000 0.16666667 1\n O O14 1 0.05120000 0.05120000 0.50000000 1\n O O15 1 0.33260000 0.14150000 0.96730000 1\n O O16 1 0.85850000 0.19110000 0.30063333 1\n O O17 1 0.80890000 0.66740000 0.63396667 1\n O O18 1 0.19110000 0.85850000 0.69936667 1\n O O19 1 0.66740000 0.80890000 0.36603333 1\n O O20 1 0.14150000 0.33260000 0.03270000 1\n O O21 1 0.41920000 0.85940000 0.97090000 1\n O O22 1 0.14060000 0.55980000 0.30423333 1\n O O23 1 0.44020000 0.58080000 0.63756667 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "a56ac0da7a5d90a8a4b533ffd7c59980", "8f0c7b8a958a80a8fb54c5edbccaafb8", "f3e4d22595fe0a0fe89ff4a376f9cf5c", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.5090437455752372, 0, 3.1311634900168746e-26 ], [ 0, 3.5090437456051022, -2.7116671257730947e-26 ], [ 1.5655817450084382e-26, -2.7116671257730964e-26, 3.6948615045530833 ] ], "dte": [ [ [ -0.16107268291601376, -3.480155264006306e-17, 2.0227538897323728e-9 ], [ -3.480155264006306e-17, 0.16107268291793106, -1.7517562541224477e-9 ], [ 2.022753889820653e-9, -1.7517562541989011e-9, 0 ] ], [ [ 7.762689784976742e-17, 0.161072682917931, -1.7517562541224477e-9 ], [ 0.161072682917931, 0, 0 ], [ -1.7517562541989007e-9, 0, 0 ] ], [ [ 2.0227538897323728e-9, -1.7517562541224477e-9, 0 ], [ -1.7517562541224481e-9, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 24, "MP_id": "mp-9338", "formula": "Ba2MgSi2O7", "crystal_system": "tetragonal", "point_group": "-42m", "space_group": "P-42_1m", "space_group_number": 113, "input_params": { "structure": "# generated using pymatgen\ndata_Ba2MgSi2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.20360000\n_cell_length_b 8.20360000\n_cell_length_c 5.40580000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2MgSi2O7\n_chemical_formula_sum 'Ba4 Mg2 Si4 O14'\n_cell_volume 363.80522049\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.16495000 0.66495000 0.50954000 1\n Ba Ba1 1 0.66495000 0.83505000 0.49046000 1\n Ba Ba2 1 0.33505000 0.16495000 0.49046000 1\n Ba Ba3 1 0.83505000 0.33505000 0.50954000 1\n Mg Mg4 1 0.00000000 0.00000000 0.00000000 1\n Mg Mg5 1 0.50000000 0.50000000 0.00000000 1\n Si Si6 1 0.36340000 0.86340000 0.95590000 1\n Si Si7 1 0.63660000 0.13660000 0.95590000 1\n Si Si8 1 0.86340000 0.63660000 0.04410000 1\n Si Si9 1 0.13660000 0.36340000 0.04410000 1\n O O10 1 0.42280000 0.69440000 0.82240000 1\n O O11 1 0.57720000 0.30560000 0.82240000 1\n O O12 1 0.30560000 0.42280000 0.17760000 1\n O O13 1 0.69440000 0.57720000 0.17760000 1\n O O14 1 0.19440000 0.92280000 0.82240000 1\n O O15 1 0.92280000 0.80560000 0.17760000 1\n O O16 1 0.07720000 0.19440000 0.17760000 1\n O O17 1 0.80560000 0.07720000 0.82240000 1\n O O18 1 0.35900000 0.85900000 0.25180000 1\n O O19 1 0.85900000 0.64100000 0.74820000 1\n O O20 1 0.00000000 0.50000000 0.13860000 1\n O O21 1 0.50000000 0.00000000 0.86140000 1\n O O22 1 0.64100000 0.14100000 0.25180000 1\n O O23 1 0.14100000 0.35900000 0.74820000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 4, 4, 7 ], "pseudopotential_md5": [ "a2f3b9aee48643a5d01b61fb839f4a0c", "68e56088aa70f21e7fa64900e21985d4", "c43b6e679740ef26375b1564b7e28ec5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.9480570749835664, 0, 0 ], [ 0, 2.9480570749835664, 0 ], [ 0, 0, 3.060874311270915 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 0.27196035689504006 ], [ 0, 0.27196035689504006, 0 ] ], [ [ 0, 0, 0.27196035689504017 ], [ 0, 0, 0 ], [ 0.2719603568950402, 0, 0 ] ], [ [ 0, 0.27196035689504006, 0 ], [ 0.27196035689504006, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 26, "MP_id": "mp-555903", "formula": "Al(IO3)3", "crystal_system": "hexagonal", "point_group": "6", "space_group": "P6_3", "space_group_number": 173, "input_params": { "structure": "# generated using pymatgen\ndata_Al(IO3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.00300013\n_cell_length_b 9.00300013\n_cell_length_c 5.24060000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al(IO3)3\n_chemical_formula_sum 'Al2 I6 O18'\n_cell_volume 367.86304092\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.33333333 0.66666667 0.08450000 1\n Al Al1 1 0.66666667 0.33333333 0.58450000 1\n I I2 1 0.33604900 0.31284900 0.22430000 1\n I I3 1 0.66395100 0.68715100 0.72430000 1\n I I4 1 0.02320000 0.33604900 0.72430000 1\n I I5 1 0.97680000 0.66395100 0.22430000 1\n I I6 1 0.31284900 0.97680000 0.72430000 1\n I I7 1 0.68715100 0.02320000 0.22430000 1\n O O8 1 0.13169900 0.55049900 0.87510000 1\n O O9 1 0.51729900 0.80659900 0.30580000 1\n O O10 1 0.28930000 0.48270100 0.30580000 1\n O O11 1 0.19340100 0.71070000 0.30580000 1\n O O12 1 0.48270100 0.19340100 0.80580000 1\n O O13 1 0.80659900 0.28930000 0.80580000 1\n O O14 1 0.58120000 0.13169900 0.37510000 1\n O O15 1 0.21759900 0.17209900 0.47960000 1\n O O16 1 0.17209900 0.95450000 0.97960000 1\n O O17 1 0.44950100 0.58120000 0.87510000 1\n O O18 1 0.82790100 0.04550000 0.47960000 1\n O O19 1 0.55049900 0.41880000 0.37510000 1\n O O20 1 0.41880000 0.86830100 0.87510000 1\n O O21 1 0.95450000 0.78240100 0.47960000 1\n O O22 1 0.71070000 0.51729900 0.80580000 1\n O O23 1 0.04550000 0.21759900 0.97960000 1\n O O24 1 0.86830100 0.44950100 0.37510000 1\n O O25 1 0.78240100 0.82790100 0.97960000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 7 ], "pseudopotential_md5": [ "78862c5e78a128cf554d81281cb3e435", "5ef4a49740ca641f136ea9d6dc184ba3", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.2116583471726114, 0, -2.3827169576185082e-26 ], [ -4.440892098500626e-16, 4.2116583471706655, 4.126986830649945e-26 ], [ -2.3827169576185077e-26, 4.1269868306499443e-26, 3.852291188557193 ] ], "dte": [ [ [ 0, 0, -11.058090348918986 ], [ 0, 0, 2.561756555052143e-10 ], [ -11.058090348918993, 2.561756555052143e-10, 0 ] ], [ [ 0, 0, 2.5617404298420694e-10 ], [ 0, 0, -11.058090348616489 ], [ 2.561760252524196e-10, -11.058090348616489, 0 ] ], [ [ -11.058090348918993, 2.561753952044995e-10, 0 ], [ 2.561760252524196e-10, -11.058090348616489, 0 ], [ 0, 0, -10.224700588786744 ] ] ] } },{ "nsites": 26, "MP_id": "mp-6081", "formula": "Ba2Ti(SiO4)2", "crystal_system": "tetragonal", "point_group": "4mm", "space_group": "P4bm", "space_group_number": 100, "input_params": { "structure": "# generated using pymatgen\ndata_Ba2Ti(SiO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.51590000\n_cell_length_b 8.51590000\n_cell_length_c 5.21840000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2Ti(SiO4)2\n_chemical_formula_sum 'Ba4 Ti2 Si4 O16'\n_cell_volume 378.44125278\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.17450000 0.67450000 0.00000000 1\n Ba Ba1 1 0.32550000 0.17450000 0.00000000 1\n Ba Ba2 1 0.67450000 0.82550000 0.00000000 1\n Ba Ba3 1 0.82550000 0.32550000 0.00000000 1\n Ti Ti4 1 0.00000000 0.00000000 0.53800000 1\n Ti Ti5 1 0.50000000 0.50000000 0.53800000 1\n Si Si6 1 0.37220000 0.87220000 0.53700000 1\n Si Si7 1 0.12780000 0.37220000 0.53700000 1\n Si Si8 1 0.87220000 0.62780000 0.53700000 1\n Si Si9 1 0.62780000 0.12780000 0.53700000 1\n O O10 1 0.00000000 0.00000000 0.18200000 1\n O O11 1 0.50000000 0.50000000 0.18200000 1\n O O12 1 0.55900000 0.28670000 0.63400000 1\n O O13 1 0.44100000 0.71330000 0.63400000 1\n O O14 1 0.28670000 0.44100000 0.63400000 1\n O O15 1 0.71330000 0.55900000 0.63400000 1\n O O16 1 0.21330000 0.94100000 0.63400000 1\n O O17 1 0.05900000 0.21330000 0.63400000 1\n O O18 1 0.94100000 0.78670000 0.63400000 1\n O O19 1 0.78670000 0.05900000 0.63400000 1\n O O20 1 0.50000000 0.00000000 0.64200000 1\n O O21 1 0.00000000 0.50000000 0.64200000 1\n O O22 1 0.62060000 0.12060000 0.19200000 1\n O O23 1 0.87940000 0.62060000 0.19200000 1\n O O24 1 0.12060000 0.37940000 0.19200000 1\n O O25 1 0.37940000 0.87940000 0.19200000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 4, 4, 7 ], "pseudopotential_md5": [ "a2f3b9aee48643a5d01b61fb839f4a0c", "885941e06f6990d6ee519109f9be668e", "c43b6e679740ef26375b1564b7e28ec5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.60464917681123, 0, 0 ], [ 0, 3.60464917681123, 0 ], [ 0, 0, 3.5004390347642174 ] ], "dte": [ [ [ 0, 0, 5.971432029757461 ], [ 0, 0, 0 ], [ 5.971432029757461, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 5.971432029757461 ], [ 0, 5.971432029757461, 0 ] ], [ [ 5.971432029757461, 0, 0 ], [ 0, 5.971432029757461, 0 ], [ 0, 0, 1.039720491904998 ] ] ] } },{ "nsites": 25, "MP_id": "mp-31408", "formula": "Al4(B2O5)3", "crystal_system": "trigonal", "point_group": "3", "space_group": "R3", "space_group_number": 146, "input_params": { "structure": "# generated using pymatgen\ndata_Al4(B2O5)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.48309947\n_cell_length_b 6.94613917\n_cell_length_c 6.94613917\n_cell_angle_alpha 110.78199575\n_cell_angle_beta 108.12630883\n_cell_angle_gamma 108.12630883\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al4(B2O5)3\n_chemical_formula_sum 'Al4 B6 O15'\n_cell_volume 244.67434532\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.00000000 0.00000000 0.00000000 1\n Al Al1 1 0.29182000 0.49182000 0.21144000 1\n Al Al2 1 0.80000000 0.71962000 0.50818000 1\n Al Al3 1 0.08038000 0.78856000 0.28038000 1\n B B4 1 0.85480000 0.32730000 0.24890000 1\n B B5 1 0.52750000 0.92160000 0.67270000 1\n B B6 1 0.60590000 0.75110000 0.07840000 1\n B B7 1 0.50850000 0.23820000 0.33080000 1\n B B8 1 0.27030000 0.09260000 0.76180000 1\n B B9 1 0.17770000 0.66920000 0.90740000 1\n O O10 1 0.52743000 0.45258000 0.42431000 1\n O O11 1 0.07485000 0.97173000 0.54742000 1\n O O12 1 0.10312000 0.57569000 0.02827000 1\n O O13 1 0.69097000 0.18701000 0.29760000 1\n O O14 1 0.50396000 0.11059000 0.81299000 1\n O O15 1 0.39337000 0.70240000 0.88941000 1\n O O16 1 0.28153000 0.04283000 0.25716000 1\n O O17 1 0.23870000 0.21433000 0.95717000 1\n O O18 1 0.02437000 0.74284000 0.78567000 1\n O O19 1 0.02130000 0.27628000 0.20032000 1\n O O20 1 0.74502000 0.92404000 0.72372000 1\n O O21 1 0.82098000 0.79968000 0.07596000 1\n O O22 1 0.57379000 0.69977000 0.24580000 1\n O O23 1 0.87402000 0.54603000 0.30023000 1\n O O24 1 0.32799000 0.75420000 0.45397000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "78862c5e78a128cf554d81281cb3e435", "a56ac0da7a5d90a8a4b533ffd7c59980", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.664035358835778, -1.964028939482887e-11, -8.466627399172921e-11 ], [ -1.964028816411696e-11, 2.6640353585037255, 2.0131111166302398e-11 ], [ -8.46664714423402e-11, 2.0131256151564876e-11, 2.8722074054606797 ] ], "dte": [ [ [ 0.9152077451580974, -0.06002917052084416, 1.0908841080211633 ], [ -0.06002917052084414, -0.9152077426967677, 7.410477902805397e-10 ], [ 1.0908841080211633, 7.410475063325419e-10, 3.924483422425107e-9 ] ], [ [ -0.06002917052084414, -0.9152077426967677, 7.410476581261722e-10 ], [ -0.9152077426967677, 0.0600291737569961, 1.0908841080101748 ], [ 7.410475792534562e-10, 1.0908841080101748, 2.315928955166166e-9 ] ], [ [ 1.0908841080211633, 7.410475053102845e-10, 3.924483619134182e-9 ], [ 7.410477024920751e-10, 1.0908841080101748, 2.3159284534568356e-9 ], [ 3.924483776879614e-9, 2.315928876280399e-9, -1.6580755814322439 ] ] ] } },{ "nsites": 24, "MP_id": "mp-6486", "formula": "SrBPO5", "crystal_system": "trigonal", "point_group": "32", "space_group": "P3_121", "space_group_number": 152, "input_params": { "structure": "# generated using pymatgen\ndata_SrBPO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.84880000\n_cell_length_b 6.84880000\n_cell_length_c 6.81590000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrBPO5\n_chemical_formula_sum 'Sr3 B3 P3 O15'\n_cell_volume 276.87440486\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.00000000 0.60600000 0.16666667 1\n Sr Sr1 1 0.60600000 0.00000000 0.83333333 1\n Sr Sr2 1 0.39400000 0.39400000 0.50000000 1\n B B3 1 0.89200000 0.89200000 0.50000000 1\n B B4 1 0.00000000 0.10800000 0.16666667 1\n B B5 1 0.10800000 0.00000000 0.83333333 1\n P P6 1 0.00000000 0.59800000 0.66666667 1\n P P7 1 0.59800000 0.00000000 0.33333333 1\n P P8 1 0.40200000 0.40200000 0.00000000 1\n O O9 1 0.00000000 0.05100000 0.66666667 1\n O O10 1 0.94900000 0.94900000 0.00000000 1\n O O11 1 0.05100000 0.00000000 0.33333333 1\n O O12 1 0.43600000 0.57300000 0.86100000 1\n O O13 1 0.42700000 0.86300000 0.19433333 1\n O O14 1 0.13700000 0.56400000 0.52766667 1\n O O15 1 0.34000000 0.19700000 0.87700000 1\n O O16 1 0.80300000 0.14300000 0.21033333 1\n O O17 1 0.85700000 0.66000000 0.54366667 1\n O O18 1 0.14300000 0.80300000 0.78966667 1\n O O19 1 0.66000000 0.85700000 0.45633333 1\n O O20 1 0.19700000 0.34000000 0.12300000 1\n O O21 1 0.57300000 0.43600000 0.13900000 1\n O O22 1 0.56400000 0.13700000 0.47233333 1\n O O23 1 0.86300000 0.42700000 0.80566667 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "9260f71663173a4ca5a763931b7ca0c9", "a56ac0da7a5d90a8a4b533ffd7c59980", "8f0c7b8a958a80a8fb54c5edbccaafb8", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.747930891577828, 0, 1.9576058088831197e-26 ], [ 0, 2.7479308915690432, -6.781345444338025e-27 ], [ 3.9152116177662394e-27, -6.781345444338025e-27, 2.82807744901132 ] ], "dte": [ [ [ 0.053474226850684904, 0, 8.963554924972401e-10 ], [ 0, -0.05347422685041618, -7.76266627322371e-10 ], [ 8.963554924855039e-10, -7.762666273122072e-10, 0 ] ], [ [ 0, -0.05347422685041618, -7.76266627322371e-10 ], [ -0.05347422685041618, 0, 0 ], [ -7.762666273122073e-10, 0, 0 ] ], [ [ 8.963554924972397e-10, -7.76266627322371e-10, 0 ], [ -7.76266627322371e-10, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 24, "MP_id": "mp-541040", "formula": "Y2Be2GeO7", "crystal_system": "tetragonal", "point_group": "-42m", "space_group": "P-42_1m", "space_group_number": 113, "input_params": { "structure": "# generated using pymatgen\ndata_Y2Be2GeO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.39900000\n_cell_length_b 7.39900000\n_cell_length_c 4.79700000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y2Be2GeO7\n_chemical_formula_sum 'Y4 Be4 Ge2 O14'\n_cell_volume 262.61272920\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.15930000 0.34070000 0.50510000 1\n Y Y1 1 0.34070000 0.84070000 0.49490000 1\n Y Y2 1 0.65930000 0.15930000 0.49490000 1\n Y Y3 1 0.84070000 0.65930000 0.50510000 1\n Be Be4 1 0.36600000 0.13400000 0.94700000 1\n Be Be5 1 0.13400000 0.63400000 0.05300000 1\n Be Be6 1 0.86600000 0.36600000 0.05300000 1\n Be Be7 1 0.63400000 0.86600000 0.94700000 1\n Ge Ge8 1 0.00000000 0.00000000 0.00000000 1\n Ge Ge9 1 0.50000000 0.50000000 0.00000000 1\n O O10 1 0.50000000 0.00000000 0.81200000 1\n O O11 1 0.00000000 0.50000000 0.18800000 1\n O O12 1 0.35700000 0.14300000 0.27500000 1\n O O13 1 0.14300000 0.64300000 0.72500000 1\n O O14 1 0.85700000 0.35700000 0.72500000 1\n O O15 1 0.64300000 0.85700000 0.27500000 1\n O O16 1 0.17200000 0.08400000 0.79100000 1\n O O17 1 0.08400000 0.82800000 0.20900000 1\n O O18 1 0.91600000 0.17200000 0.20900000 1\n O O19 1 0.82800000 0.91600000 0.79100000 1\n O O20 1 0.32800000 0.58400000 0.20900000 1\n O O21 1 0.67200000 0.41600000 0.20900000 1\n O O22 1 0.58400000 0.67200000 0.79100000 1\n O O23 1 0.41600000 0.32800000 0.79100000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 4, 4, 7 ], "pseudopotential_md5": [ "673c079459e78b6175bf666abf132fe6", "71eb38186aae5de00092c739eca2551f", "c6b0962d933b720a5ffb128db228a418", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.8346159100172774, 0, 0 ], [ 0, 3.8346159100172774, 0 ], [ 0, 0, 3.657677543090129 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 0.4223593774761388 ], [ 0, 0.42235937747613883, 0 ] ], [ [ 0, 0, 0.4223593774761388 ], [ 0, 0, 0 ], [ 0.42235937747613883, 0, 0 ] ], [ [ 0, 0.4223593774761388, 0 ], [ 0.4223593774761388, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 24, "MP_id": "mp-6040", "formula": "BaBPO5", "crystal_system": "trigonal", "point_group": "32", "space_group": "P3_221", "space_group_number": 154, "input_params": { "structure": "# generated using pymatgen\ndata_BaBPO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.13290000\n_cell_length_b 7.13290000\n_cell_length_c 7.03680000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaBPO5\n_chemical_formula_sum 'Ba3 B3 P3 O15'\n_cell_volume 310.05455087\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.60500000 0.00000000 0.66666667 1\n Ba Ba1 1 0.39500000 0.39500000 0.00000000 1\n Ba Ba2 1 0.00000000 0.60500000 0.33333333 1\n B B3 1 0.90690000 0.90690000 0.00000000 1\n B B4 1 0.00000000 0.09310000 0.33333333 1\n B B5 1 0.09310000 0.00000000 0.66666667 1\n P P6 1 0.61030000 0.00000000 0.16666667 1\n P P7 1 0.38970000 0.38970000 0.50000000 1\n P P8 1 0.00000000 0.61030000 0.83333333 1\n O O9 1 0.95790000 0.95790000 0.50000000 1\n O O10 1 0.04210000 0.00000000 0.16666667 1\n O O11 1 0.00000000 0.04210000 0.83333333 1\n O O12 1 0.43040000 0.85770000 0.29940000 1\n O O13 1 0.14230000 0.57270000 0.96606667 1\n O O14 1 0.42730000 0.56960000 0.63273333 1\n O O15 1 0.13900000 0.81610000 0.70280000 1\n O O16 1 0.18390000 0.32290000 0.36946667 1\n O O17 1 0.67710000 0.86100000 0.03613333 1\n O O18 1 0.32290000 0.18390000 0.63053333 1\n O O19 1 0.86100000 0.67710000 0.96386667 1\n O O20 1 0.81610000 0.13900000 0.29720000 1\n O O21 1 0.85770000 0.43040000 0.70060000 1\n O O22 1 0.56960000 0.42730000 0.36726667 1\n O O23 1 0.57270000 0.14230000 0.03393333 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "a2f3b9aee48643a5d01b61fb839f4a0c", "a56ac0da7a5d90a8a4b533ffd7c59980", "8f0c7b8a958a80a8fb54c5edbccaafb8", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.8575554842690774, -7.956140130234462e-12, 1.3945020062378196e-38 ], [ -7.956302283673722e-12, 2.857555484261486, -3.2556238486587525e-27 ], [ -1.8796353054210822e-27, 3.2556238486587525e-27, 2.9729294556279515 ] ], "dte": [ [ [ 0.004396124444023314, 3.765877111351838e-14, 1.1751956435469081e-9 ], [ 3.76612024057164e-14, -0.004396124444005346, -1.017749281718794e-9 ], [ 1.1751956435171948e-9, -1.017749281693062e-9, 0 ] ], [ [ 3.765892625537992e-14, -0.004396124444005346, -1.0177492817187943e-9 ], [ -0.004396124444005348, 0, 0 ], [ -1.0177492816930617e-9, 0, 0 ] ], [ [ 1.1751956435469081e-9, -1.017749281718794e-9, 0 ], [ -1.017749281718794e-9, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 26, "MP_id": "mp-561104", "formula": "Ga(IO3)3", "crystal_system": "hexagonal", "point_group": "6", "space_group": "P6_3", "space_group_number": 173, "input_params": { "structure": "# generated using pymatgen\ndata_Ga(IO3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.09239983\n_cell_length_b 9.09239983\n_cell_length_c 5.28620000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga(IO3)3\n_chemical_formula_sum 'Ga2 I6 O18'\n_cell_volume 378.46983676\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.66666667 0.33333333 0.39431000 1\n Ga Ga1 1 0.33333333 0.66666667 0.89431000 1\n I I2 1 0.68630100 0.66293700 0.75374000 1\n I I3 1 0.31369900 0.33706300 0.25374000 1\n I I4 1 0.02336400 0.68630100 0.25374000 1\n I I5 1 0.33706300 0.02336400 0.75374000 1\n I I6 1 0.66293700 0.97663600 0.25374000 1\n I I7 1 0.97663600 0.31369900 0.75374000 1\n O O8 1 0.83070100 0.77990100 0.50550000 1\n O O9 1 0.57720100 0.44990100 0.60770000 1\n O O10 1 0.87270000 0.42279900 0.60770000 1\n O O11 1 0.77990100 0.94920000 0.00550000 1\n O O12 1 0.22009900 0.05080000 0.50550000 1\n O O13 1 0.05080000 0.83070100 0.00550000 1\n O O14 1 0.71370100 0.19160100 0.16670000 1\n O O15 1 0.55009900 0.12730000 0.60770000 1\n O O16 1 0.47790000 0.28629900 0.16670000 1\n O O17 1 0.94920000 0.16929900 0.50550000 1\n O O18 1 0.42279900 0.55009900 0.10770000 1\n O O19 1 0.12730000 0.57720100 0.10770000 1\n O O20 1 0.28629900 0.80839900 0.66670000 1\n O O21 1 0.52210000 0.71370100 0.66670000 1\n O O22 1 0.44990100 0.87270000 0.10770000 1\n O O23 1 0.80839900 0.52210000 0.16670000 1\n O O24 1 0.16929900 0.22009900 0.00550000 1\n O O25 1 0.19160100 0.47790000 0.66670000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 7 ], "pseudopotential_md5": [ "e392652e1bbb8ec72d6cb1a4f1fca02a", "5ef4a49740ca641f136ea9d6dc184ba3", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.344500432497755, -8.742172806067137e-16, -2.35928923694315e-26 ], [ -8.881784197001252e-16, 4.344500432521691, -4.086408828150565e-26 ], [ 1.1479437019748901e-41, -4.086408828150565e-26, 3.9048169018335046 ] ], "dte": [ [ [ 0, 0, 10.989564915447886 ], [ 0, 0, -2.368410411374612e-10 ], [ 10.989564915447886, -2.368410411374612e-10, 0 ] ], [ [ 0, 0, -2.3684011190051007e-10 ], [ 0, 0, 10.989564915253048 ], [ -2.3683980660154935e-10, 10.989564915253048, 0 ] ], [ [ 10.98956491544788, -2.36840196090373e-10, 0 ], [ -2.3683980660154935e-10, 10.989564915253045, 0 ], [ 0, 0, 10.95872300567396 ] ] ] } },{ "nsites": 26, "MP_id": "mp-23400", "formula": "In(IO3)3", "crystal_system": "hexagonal", "point_group": "6", "space_group": "P6_3", "space_group_number": 173, "input_params": { "structure": "# generated using pymatgen\ndata_In(IO3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.54630000\n_cell_length_b 9.54630000\n_cell_length_c 5.27450000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural In(IO3)3\n_chemical_formula_sum 'In2 I6 O18'\n_cell_volume 416.27668254\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.66666667 0.33333333 0.69519000 1\n In In1 1 0.33333333 0.66666667 0.19519000 1\n I I2 1 0.68494001 0.02062001 0.33087000 1\n I I3 1 0.31505999 0.97937999 0.83087000 1\n I I4 1 0.02062001 0.33568000 0.83087000 1\n I I5 1 0.33568000 0.31505999 0.33087000 1\n I I6 1 0.97937999 0.66432000 0.33087000 1\n I I7 1 0.66432000 0.68494001 0.83087000 1\n O O8 1 0.77160001 0.83090001 0.07060000 1\n O O9 1 0.94070000 0.77160001 0.57060000 1\n O O10 1 0.83090001 0.05930000 0.57060000 1\n O O11 1 0.16909999 0.94070000 0.07060000 1\n O O12 1 0.05930000 0.22839999 0.07060000 1\n O O13 1 0.22839999 0.16909999 0.57060000 1\n O O14 1 0.71480001 0.53350001 0.93410000 1\n O O15 1 0.18130000 0.71480001 0.43410000 1\n O O16 1 0.54000001 0.41930001 0.46560000 1\n O O17 1 0.12070000 0.54000001 0.96560000 1\n O O18 1 0.41930001 0.87930000 0.96560000 1\n O O19 1 0.58069999 0.12070000 0.46560000 1\n O O20 1 0.87930000 0.45999999 0.46560000 1\n O O21 1 0.45999999 0.58069999 0.96560000 1\n O O22 1 0.28519999 0.46649999 0.43410000 1\n O O23 1 0.81870000 0.28519999 0.93410000 1\n O O24 1 0.46649999 0.18130000 0.93410000 1\n O O25 1 0.53350001 0.81870000 0.43410000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 7 ], "pseudopotential_md5": [ "0ef5582c99397f4fb2f2584a5a2b390a", "5ef4a49740ca641f136ea9d6dc184ba3", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.05001816116447, -9.760970839571127e-12, 2.247111558448733e-26 ], [ -9.761524921714226e-12, 4.050018161148533, 3.892111389519894e-26 ], [ -1.2456624096055027e-37, 3.892111389519895e-26, 3.549645206632275 ] ], "dte": [ [ [ 0, 0, -9.378753447689522 ], [ 0, 0, -2.1534414921417354e-10 ], [ -9.378753447689522, -2.1534563269905729e-10, 0 ] ], [ [ 0, 0, -2.153445002190739e-10 ], [ 0, 0, -9.378753447923836 ], [ -2.1534516503968878e-10, -9.378753447923836, 0 ] ], [ [ -9.37875344768952, -2.1534528405336155e-10, 0 ], [ -2.1534516503968885e-10, -9.378753447923836, 0 ], [ 0, 0, -9.439269300148217 ] ] ] } },{ "nsites": 28, "MP_id": "mp-541629", "formula": "BaGaF5", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_BaGaF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.97800000\n_cell_length_b 5.66000000\n_cell_length_c 13.93000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaGaF5\n_chemical_formula_sum 'Ba4 Ga4 F20'\n_cell_volume 392.48443640\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.72810000 0.65800000 0.65750000 1\n Ba Ba1 1 0.22810000 0.84200000 0.34250000 1\n Ba Ba2 1 0.27190000 0.15800000 0.84250000 1\n Ba Ba3 1 0.77190000 0.34200000 0.15750000 1\n Ga Ga4 1 0.31470000 0.14590000 0.58560000 1\n Ga Ga5 1 0.81470000 0.35410000 0.41440000 1\n Ga Ga6 1 0.68530000 0.64590000 0.91440000 1\n Ga Ga7 1 0.18530000 0.85410000 0.08560000 1\n F F8 1 0.95200000 0.60720000 0.48210000 1\n F F9 1 0.45200000 0.89280000 0.51790000 1\n F F10 1 0.04800000 0.10720000 0.01790000 1\n F F11 1 0.54800000 0.39280000 0.98210000 1\n F F12 1 0.64930000 0.55920000 0.32920000 1\n F F13 1 0.14930000 0.94080000 0.67080000 1\n F F14 1 0.35070000 0.05920000 0.17080000 1\n F F15 1 0.85070000 0.44080000 0.82920000 1\n F F16 1 0.19100000 0.40700000 0.65120000 1\n F F17 1 0.69100000 0.09300000 0.34880000 1\n F F18 1 0.80900000 0.90700000 0.84880000 1\n F F19 1 0.30900000 0.59300000 0.15120000 1\n F F20 1 0.60620000 0.14830000 0.67140000 1\n F F21 1 0.10620000 0.35170000 0.32860000 1\n F F22 1 0.39380000 0.64830000 0.82860000 1\n F F23 1 0.89380000 0.85170000 0.17140000 1\n F F24 1 0.51910000 0.35720000 0.50190000 1\n F F25 1 0.01910000 0.14280000 0.49810000 1\n F F26 1 0.48090000 0.85720000 0.99810000 1\n F F27 1 0.98090000 0.64280000 0.00190000 1\n", "ecut": 40, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 6, 2 ], "pseudopotential_md5": [ "a2f3b9aee48643a5d01b61fb839f4a0c", "e392652e1bbb8ec72d6cb1a4f1fca02a", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 2.4492653264959405, 0, 0 ], [ 0, 2.478269752153263, 0 ], [ 0, 0, 2.5152183437563913 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 0.1286176353669788 ], [ 0, 0.1286176353669788, 0 ] ], [ [ 0, 0, 0.1286176353669788 ], [ 0, 0, 0 ], [ 0.12861763536697876, 0, 0 ] ], [ [ 0, 0.1286176353669788, 0 ], [ 0.1286176353669788, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 28, "MP_id": "mp-757031", "formula": "Mg2TiO4", "crystal_system": "tetragonal", "point_group": "422", "space_group": "P4_122", "space_group_number": 91, "input_params": { "structure": "# generated using pymatgen\ndata_Mg2TiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.02184300\n_cell_length_b 6.02184300\n_cell_length_c 8.47298700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2TiO4\n_chemical_formula_sum 'Mg8 Ti4 O16'\n_cell_volume 307.25248006\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.00000000 0.24624200 0.00000000 1\n Mg Mg1 1 0.00000000 0.75375800 0.50000000 1\n Mg Mg2 1 0.24624200 0.00000000 0.75000000 1\n Mg Mg3 1 0.25225900 0.25225900 0.37500000 1\n Mg Mg4 1 0.25225900 0.74774100 0.12500000 1\n Mg Mg5 1 0.74774100 0.25225900 0.62500000 1\n Mg Mg6 1 0.74774100 0.74774100 0.87500000 1\n Mg Mg7 1 0.75375800 0.00000000 0.25000000 1\n Ti Ti8 1 0.23727400 0.50000000 0.75000000 1\n Ti Ti9 1 0.50000000 0.23727400 0.00000000 1\n Ti Ti10 1 0.50000000 0.76272600 0.50000000 1\n Ti Ti11 1 0.76272600 0.50000000 0.25000000 1\n O O12 1 0.02546600 0.26214300 0.75232800 1\n O O13 1 0.02546600 0.73785700 0.74767200 1\n O O14 1 0.26034200 0.48289400 0.98398700 1\n O O15 1 0.26034200 0.51710600 0.51601300 1\n O O16 1 0.26214300 0.02546600 0.99767200 1\n O O17 1 0.26214300 0.97453400 0.50232800 1\n O O18 1 0.48289400 0.26034200 0.76601300 1\n O O19 1 0.48289400 0.73965800 0.73398700 1\n O O20 1 0.51710600 0.26034200 0.23398700 1\n O O21 1 0.51710600 0.73965800 0.26601300 1\n O O22 1 0.73785700 0.97453400 0.49767200 1\n O O23 1 0.73785700 0.02546600 0.00232800 1\n O O24 1 0.73965800 0.48289400 0.01601300 1\n O O25 1 0.73965800 0.51710600 0.48398700 1\n O O26 1 0.97453400 0.26214300 0.24767200 1\n O O27 1 0.97453400 0.73785700 0.25232800 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 5, 4 ], "pseudopotential_md5": [ "68e56088aa70f21e7fa64900e21985d4", "885941e06f6990d6ee519109f9be668e", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.100792324670548, 0, 0 ], [ 0, 4.100792324670548, 0 ], [ 0, 0, 4.219990440836398 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -8.969278885269215e-11 ], [ 0, -8.969279000713415e-11, 0 ] ], [ [ 0, 0, -8.969278885269215e-11 ], [ 0, 0, 0 ], [ -8.969279000713415e-11, 0, 0 ] ], [ [ 0, -8.969278885269218e-11, 0 ], [ -8.969278885269218e-11, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 28, "MP_id": "mp-540634", "formula": "TaTl(GeO3)3", "crystal_system": "hexagonal", "point_group": "-6m2", "space_group": "P-6c2", "space_group_number": 188, "input_params": { "structure": "# generated using pymatgen\ndata_TaTl(GeO3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.03600011\n_cell_length_b 7.03600011\n_cell_length_c 10.12400000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaTl(GeO3)3\n_chemical_formula_sum 'Ta2 Tl2 Ge6 O18'\n_cell_volume 434.04468606\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.00000000 0.00000000 0.00000000 1\n Ta Ta1 1 0.00000000 0.00000000 0.50000000 1\n Tl Tl2 1 0.33333333 0.66666667 0.00000000 1\n Tl Tl3 1 0.33333333 0.66666667 0.50000000 1\n Ge Ge4 1 0.73766633 0.62233367 0.25000000 1\n Ge Ge5 1 0.88466733 0.26233367 0.25000000 1\n Ge Ge6 1 0.37766633 0.11533267 0.25000000 1\n Ge Ge7 1 0.37766633 0.26233367 0.75000000 1\n Ge Ge8 1 0.88466733 0.62233367 0.75000000 1\n Ge Ge9 1 0.73766633 0.11533267 0.75000000 1\n O O10 1 0.91966633 0.52633367 0.25000000 1\n O O11 1 0.60666733 0.08033367 0.25000000 1\n O O12 1 0.47366633 0.39333267 0.25000000 1\n O O13 1 0.47366633 0.08033367 0.75000000 1\n O O14 1 0.60666733 0.52633367 0.75000000 1\n O O15 1 0.91966633 0.39333267 0.75000000 1\n O O16 1 0.76466633 0.77333367 0.11000000 1\n O O17 1 0.00866733 0.23533367 0.39000000 1\n O O18 1 0.22666633 0.99133267 0.39000000 1\n O O19 1 0.22666633 0.99133267 0.11000000 1\n O O20 1 0.00866733 0.23533367 0.11000000 1\n O O21 1 0.22666633 0.23533367 0.89000000 1\n O O22 1 0.00866733 0.77333367 0.89000000 1\n O O23 1 0.76466633 0.99133267 0.89000000 1\n O O24 1 0.00866733 0.77333367 0.61000000 1\n O O25 1 0.76466633 0.99133267 0.61000000 1\n O O26 1 0.76466633 0.77333367 0.39000000 1\n O O27 1 0.22666633 0.23533367 0.61000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 4 ], "pseudopotential_md5": [ "61ae21bc5ac1cb7e98efd27bc088f0ac", "01930a1b5dccb652cca2e6c108cc28c3", "c6b0962d933b720a5ffb128db228a418", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.576976421776746, 6.764982838503539e-16, 3.7217220072683996e-30 ], [ 4.440892098500626e-16, 3.57697642177944, 6.446211608239465e-30 ], [ -3.7217220072683996e-30, 6.446211608239464e-30, 3.655276097833003 ] ], "dte": [ [ [ 4.031161762558711e-10, 0.6671743080018726, 0 ], [ 0.6671743080018726, 1.3437216249466346e-10, 0 ], [ 0, 0, -3.0815119586767266e-11 ] ], [ [ 0.6671743080018728, 1.3437216214252414e-10, 0 ], [ 1.343720193826022e-10, -0.6671743083128894, 0 ], [ 0, 0, 1.779111758853989e-11 ] ], [ [ 0, 0, -3.0815119586767266e-11 ], [ 0, 0, 1.779111758853989e-11 ], [ -3.0815119586767266e-11, 1.7791117588539887e-11, 0 ] ] ] } },{ "nsites": 28, "MP_id": "mp-18578", "formula": "TlZnAsO4", "crystal_system": "monoclinic", "point_group": "2", "space_group": "P2_1", "space_group_number": 4, "input_params": { "structure": "# generated using pymatgen\ndata_TlZnAsO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.92100000\n_cell_length_b 5.63100000\n_cell_length_c 8.95800000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 91.03000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlZnAsO4\n_chemical_formula_sum 'Tl4 Zn4 As4 O16'\n_cell_volume 449.92481432\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.50230000 0.52580000 0.32350000 1\n Tl Tl1 1 0.49770000 0.02580000 0.67650000 1\n Tl Tl2 1 0.99790000 0.50000000 0.18730000 1\n Tl Tl3 1 0.00210000 0.00000000 0.81270000 1\n Zn Zn4 1 0.17870000 0.51400000 0.60040000 1\n Zn Zn5 1 0.82130000 0.01400000 0.39960000 1\n Zn Zn6 1 0.32900000 0.98170000 0.07280000 1\n Zn Zn7 1 0.67100000 0.48170000 0.92720000 1\n As As8 1 0.30920000 0.48620000 0.93600000 1\n As As9 1 0.81010000 0.51420000 0.60050000 1\n As As10 1 0.69080000 0.98620000 0.06400000 1\n As As11 1 0.18990000 0.01420000 0.39950000 1\n O O12 1 0.67160000 0.09700000 0.25000000 1\n O O13 1 0.32840000 0.59700000 0.75000000 1\n O O14 1 0.23410000 0.73370000 0.43210000 1\n O O15 1 0.76590000 0.23370000 0.56790000 1\n O O16 1 0.21500000 0.74430000 0.01250000 1\n O O17 1 0.78500000 0.24430000 0.98750000 1\n O O18 1 0.32490000 0.11520000 0.27920000 1\n O O19 1 0.67510000 0.61520000 0.72080000 1\n O O20 1 0.79980000 0.66710000 0.44370000 1\n O O21 1 0.20020000 0.16710000 0.55630000 1\n O O22 1 0.21200000 0.27210000 0.03590000 1\n O O23 1 0.78800000 0.77210000 0.96410000 1\n O O24 1 0.98080000 0.48480000 0.68360000 1\n O O25 1 0.01920000 0.98480000 0.31640000 1\n O O26 1 0.51920000 0.05560000 0.97910000 1\n O O27 1 0.48080000 0.55560000 0.02090000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 4, 6, 4 ], "pseudopotential_md5": [ "01930a1b5dccb652cca2e6c108cc28c3", "b7208972faba33e3ca323724c93f623b", "b7c975bd6799af77a50e149053ff0ea6", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.148387715961631, 0, -0.1258275525533294 ], [ 0, 4.160300496145966, 0 ], [ -0.12582755255332942, 0, 4.26109177778685 ] ], "dte": [ [ [ 0, 4.544283859502707, 0 ], [ 4.54428385950271, 0, -4.992093781963796 ], [ 0, -4.992093781963796, 0 ] ], [ [ 4.54428385950271, 0, -4.992093781963796 ], [ 0, -1.225961807643086, 0 ], [ -4.992093781963796, 0, 2.6853612797786575 ] ], [ [ 0, -4.992093781963796, 0 ], [ -4.992093781963796, 0, 2.685361279778657 ], [ 0, 2.6853612797786575, 0 ] ] ] } },{ "nsites": 28, "MP_id": "mp-4376", "formula": "BaAlF5", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_BaAlF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.93290000\n_cell_length_b 5.60540000\n_cell_length_c 13.71680000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaAlF5\n_chemical_formula_sum 'Ba4 Al4 F20'\n_cell_volume 379.28155869\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.76970000 0.34050000 0.34430000 1\n Ba Ba1 1 0.26970000 0.15950000 0.65570000 1\n Ba Ba2 1 0.23030000 0.84050000 0.15570000 1\n Ba Ba3 1 0.73030000 0.65950000 0.84430000 1\n Al Al4 1 0.18620000 0.84810000 0.41520000 1\n Al Al5 1 0.68620000 0.65190000 0.58480000 1\n Al Al6 1 0.81380000 0.34810000 0.08480000 1\n Al Al7 1 0.31380000 0.15190000 0.91520000 1\n F F8 1 0.97580000 0.65990000 0.49890000 1\n F F9 1 0.47580000 0.84010000 0.50110000 1\n F F10 1 0.02420000 0.15990000 0.00110000 1\n F F11 1 0.52420000 0.34010000 0.99890000 1\n F F12 1 0.90630000 0.84970000 0.32920000 1\n F F13 1 0.40630000 0.65030000 0.67080000 1\n F F14 1 0.09370000 0.34970000 0.17080000 1\n F F15 1 0.59370000 0.15030000 0.82920000 1\n F F16 1 0.93580000 0.60460000 0.02400000 1\n F F17 1 0.43580000 0.89540000 0.97600000 1\n F F18 1 0.06420000 0.10460000 0.47600000 1\n F F19 1 0.56420000 0.39540000 0.52400000 1\n F F20 1 0.63360000 0.53490000 0.16880000 1\n F F21 1 0.13360000 0.96510000 0.83120000 1\n F F22 1 0.36640000 0.03490000 0.33120000 1\n F F23 1 0.86640000 0.46510000 0.66880000 1\n F F24 1 0.20040000 0.41660000 0.85410000 1\n F F25 1 0.70040000 0.08340000 0.14590000 1\n F F26 1 0.79960000 0.91660000 0.64590000 1\n F F27 1 0.29960000 0.58340000 0.35410000 1\n", "ecut": 38, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 6, 3 ], "pseudopotential_md5": [ "a2f3b9aee48643a5d01b61fb839f4a0c", "78862c5e78a128cf554d81281cb3e435", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 2.3103383070370604, 0, 0 ], [ 0, 2.330854281164993, 0 ], [ 0, 0, 2.3501812924857957 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -0.1662061429359888 ], [ 0, -0.1662061429359888, 0 ] ], [ [ 0, 0, -0.1662061429359888 ], [ 0, 0, 0 ], [ -0.1662061429359888, 0, 0 ] ], [ [ 0, -0.16620614293598884, 0 ], [ -0.16620614293598884, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 28, "MP_id": "mp-24390", "formula": "CaPHO4", "crystal_system": "triclinic", "point_group": "1", "space_group": "P1", "space_group_number": 1, "input_params": { "structure": "# generated using pymatgen\ndata_CaPHO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.62700000\n_cell_length_b 6.91000000\n_cell_length_c 6.99800000\n_cell_angle_alpha 76.18000000\n_cell_angle_beta 83.66000001\n_cell_angle_gamma 88.33000001\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaPHO4\n_chemical_formula_sum 'Ca4 P4 H4 O16'\n_cell_volume 309.27508825\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.56630000 0.70320000 0.27170000 1\n Ca Ca1 1 0.43690000 0.29250000 0.72810000 1\n Ca Ca2 1 0.16250000 0.82550000 0.66570000 1\n Ca Ca3 1 0.83700000 0.17620000 0.33380000 1\n P P4 1 0.62090000 0.79230000 0.72000000 1\n P P5 1 0.37900000 0.20770000 0.27930000 1\n P P6 1 0.05480000 0.70290000 0.20760000 1\n P P7 1 0.94250000 0.29550000 0.79110000 1\n H H8 1 0.11640000 0.52780000 0.53230000 1\n H H9 1 0.25800000 0.46150000 0.04630000 1\n H H10 1 0.74070000 0.54060000 0.94780000 1\n H H11 1 0.00160000 0.99660000 0.00760000 1\n O O12 1 0.78630000 0.27790000 0.65250000 1\n O O13 1 0.20280000 0.70230000 0.35980000 1\n O O14 1 0.06280000 0.09870000 0.83340000 1\n O O15 1 0.92790000 0.89990000 0.16080000 1\n O O16 1 0.66910000 0.67610000 0.93580000 1\n O O17 1 0.33350000 0.32280000 0.06150000 1\n O O18 1 0.50750000 0.64770000 0.63210000 1\n O O19 1 0.49150000 0.35030000 0.36720000 1\n O O20 1 0.81800000 0.85970000 0.59190000 1\n O O21 1 0.17930000 0.13770000 0.39940000 1\n O O22 1 0.47660000 0.95980000 0.74280000 1\n O O23 1 0.52240000 0.03880000 0.25090000 1\n O O24 1 0.16850000 0.66930000 0.01740000 1\n O O25 1 0.84060000 0.33480000 0.98360000 1\n O O26 1 0.89330000 0.54020000 0.29460000 1\n O O27 1 0.10180000 0.45890000 0.69310000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "50b0346df8142885c905516f5c91f0f7", "8f0c7b8a958a80a8fb54c5edbccaafb8", "0fc3e6344aabf33cd3c7209e54d0eebd", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.838978383054971, -0.046059362459009386, -0.01090820111486336 ], [ -0.04605936245900939, 2.8498298308742873, -0.05455672262029179 ], [ -0.010908201114863347, -0.054556722620291875, 2.829858885974908 ] ], "dte": [ [ [ 0.2406462847359921, -0.21479531718939515, -0.03688371615548078 ], [ -0.21479531718939518, 0.018853771503020124, -0.049829581089718 ], [ -0.03688371615548078, -0.04982958108971802, -0.07390841977718456 ] ], [ [ -0.214795317189395, 0.01885377150302013, -0.049829581089718016 ], [ 0.018853771503020124, 0.16931497099386403, -0.1610771785273258 ], [ -0.04982958108971802, -0.1610771785273258, 0.17024108543922156 ] ], [ [ -0.03688371615548078, -0.049829581089718016, -0.07390841977718451 ], [ -0.049829581089718016, -0.1610771785273258, 0.17024108543922156 ], [ -0.07390841977718451, 0.17024108543922156, 0.10816314699644128 ] ] ] } },{ "nsites": 28, "MP_id": "mp-560156", "formula": "SrTlVO4", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_SrTlVO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.93251018\n_cell_length_b 7.66364321\n_cell_length_c 10.17030103\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrTlVO4\n_chemical_formula_sum 'Sr4 Tl4 V4 O16'\n_cell_volume 462.38908884\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.97806948 0.25077180 0.70470422 1\n Sr Sr1 1 0.02193052 0.75077180 0.79529578 1\n Sr Sr2 1 0.52193052 0.74922820 0.20470422 1\n Sr Sr3 1 0.47806948 0.24922820 0.29529578 1\n Tl Tl4 1 0.48117093 0.41380122 0.92261921 1\n Tl Tl5 1 0.98117093 0.08619878 0.07738079 1\n Tl Tl6 1 0.51882907 0.91380122 0.57738079 1\n Tl Tl7 1 0.01882907 0.58619878 0.42261921 1\n V V8 1 0.51487279 0.46763580 0.58175780 1\n V V9 1 0.48512721 0.96763580 0.91824220 1\n V V10 1 0.01487279 0.03236420 0.41824220 1\n V V11 1 0.98512721 0.53236420 0.08175780 1\n O O12 1 0.23945977 0.49093929 0.16272993 1\n O O13 1 0.49807276 0.04915836 0.07821591 1\n O O14 1 0.74574464 0.54942534 0.66665206 1\n O O15 1 0.99807276 0.45084164 0.92178409 1\n O O16 1 0.25425536 0.04942534 0.83334794 1\n O O17 1 0.73945977 0.00906071 0.83727007 1\n O O18 1 0.26054023 0.50906071 0.66272993 1\n O O19 1 0.24574464 0.95057466 0.33334794 1\n O O20 1 0.43416082 0.74738205 0.93372159 1\n O O21 1 0.93416082 0.75261795 0.06627841 1\n O O22 1 0.76054023 0.99093929 0.33727007 1\n O O23 1 0.50192724 0.54915836 0.42178409 1\n O O24 1 0.75425536 0.45057466 0.16665206 1\n O O25 1 0.00192724 0.95084164 0.57821591 1\n O O26 1 0.06583918 0.25261795 0.43372159 1\n O O27 1 0.56583918 0.24738205 0.56627841 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 5, 4 ], "pseudopotential_md5": [ "9260f71663173a4ca5a763931b7ca0c9", "01930a1b5dccb652cca2e6c108cc28c3", "60d5c9d44949638b2e1ea75987df6626", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.41561876882614, 0, 0 ], [ 0, 4.5585115592279, 0 ], [ 0, 0, 4.25872978108103 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 0.14401134916465877 ], [ 0, 0.14401134916465877, 0 ] ], [ [ 0, 0, 0.14401134916465902 ], [ 0, 0, 0 ], [ 0.14401134916465902, 0, 0 ] ], [ [ 0, 0.14401134916465902, 0 ], [ 0.14401134916465902, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 27, "MP_id": "mp-557773", "formula": "Sc2TeO6", "crystal_system": "trigonal", "point_group": "32", "space_group": "P321", "space_group_number": 150, "input_params": { "structure": "# generated using pymatgen\ndata_Sc2TeO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.74060015\n_cell_length_b 8.74060015\n_cell_length_c 4.79850000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc2TeO6\n_chemical_formula_sum 'Sc6 Te3 O18'\n_cell_volume 317.48165670\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.29420000 0.00000000 0.50000000 1\n Sc Sc1 1 0.62986000 0.00000000 0.00000000 1\n Sc Sc2 1 0.70580000 0.70580000 0.50000000 1\n Sc Sc3 1 0.00000000 0.62986000 0.00000000 1\n Sc Sc4 1 0.37014000 0.37014000 0.00000000 1\n Sc Sc5 1 0.00000000 0.29420000 0.50000000 1\n Te Te6 1 0.00000000 0.00000000 0.00000000 1\n Te Te7 1 0.66666667 0.33333333 0.49877000 1\n Te Te8 1 0.33333333 0.66666667 0.50123000 1\n O O9 1 0.87490000 0.08420000 0.21640000 1\n O O10 1 0.45750000 0.58140000 0.72350000 1\n O O11 1 0.21920000 0.76180000 0.27810000 1\n O O12 1 0.76180000 0.21920000 0.72190000 1\n O O13 1 0.54260000 0.78080000 0.27810000 1\n O O14 1 0.23820000 0.45740000 0.27810000 1\n O O15 1 0.12390000 0.54250000 0.72350000 1\n O O16 1 0.58140000 0.45750000 0.27650000 1\n O O17 1 0.54250000 0.12390000 0.27650000 1\n O O18 1 0.87610000 0.41860000 0.27650000 1\n O O19 1 0.45740000 0.23820000 0.72190000 1\n O O20 1 0.20930000 0.12510000 0.21640000 1\n O O21 1 0.91580000 0.79070000 0.21640000 1\n O O22 1 0.12510000 0.20930000 0.78360000 1\n O O23 1 0.79070000 0.91580000 0.78360000 1\n O O24 1 0.08420000 0.87490000 0.78360000 1\n O O25 1 0.41860000 0.87610000 0.72350000 1\n O O26 1 0.78080000 0.54260000 0.72190000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 7 ], "pseudopotential_md5": [ "9c47eb5faa5d309169e03345c127c607", "9bb5366eae1a3c4e0525d0dc9941a6c5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.535810242977117, 0, -7.19017989585281e-29 ], [ -4.440892098500626e-16, 4.5358102429831355, 4.1512522983959866e-29 ], [ -2.3967266319509362e-29, 4.151252298395987e-29, 4.220986663847771 ] ], "dte": [ [ [ 0.16741751022002152, 0, -5.171206740242181e-11 ], [ 0, -0.1674175102203065, 4.478396405274857e-11 ], [ -5.1712069873305296e-11, 4.478396619259644e-11, 0 ] ], [ [ 0, -0.1674175102203065, 4.478396405274857e-11 ], [ -0.1674175102203065, 0, 0 ], [ 4.478396619259644e-11, 0, 0 ] ], [ [ -5.1712067402421836e-11, 4.4783964052748584e-11, 0 ], [ 4.4783964052748584e-11, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 27, "MP_id": "mp-556717", "formula": "Tl3Ga9S13O2", "crystal_system": "hexagonal", "point_group": "-6", "space_group": "P-6", "space_group_number": 174, "input_params": { "structure": "# generated using pymatgen\ndata_Tl3Ga9S13O2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.59800008\n_cell_length_b 9.59800008\n_cell_length_c 7.43300000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl3Ga9S13O2\n_chemical_formula_sum 'Tl3 Ga9 S13 O2'\n_cell_volume 593.00214259\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.33333333 0.66666667 0.50000000 1\n Tl Tl1 1 0.00000000 0.00000000 0.00000000 1\n Tl Tl2 1 0.00000000 0.00000000 0.50000000 1\n Ga Ga3 1 0.80589967 0.55920033 0.26490000 1\n Ga Ga4 1 0.07359967 0.45690033 0.00000000 1\n Ga Ga5 1 0.80589967 0.55920033 0.73510000 1\n Ga Ga6 1 0.75330067 0.19410033 0.73510000 1\n Ga Ga7 1 0.54309967 0.61669933 0.00000000 1\n Ga Ga8 1 0.44079967 0.24669933 0.26490000 1\n Ga Ga9 1 0.44079967 0.24669933 0.73510000 1\n Ga Ga10 1 0.38330067 0.92640033 0.00000000 1\n Ga Ga11 1 0.75330067 0.19410033 0.26490000 1\n S S12 1 0.68349967 0.70660033 0.25540000 1\n S S13 1 0.36099967 0.33600033 0.50000000 1\n S S14 1 0.95799967 0.61700033 0.00000000 1\n S S15 1 0.97500067 0.63900033 0.50000000 1\n S S16 1 0.02310067 0.31650033 0.25540000 1\n S S17 1 0.38299967 0.34099933 0.00000000 1\n S S18 1 0.66399967 0.02499933 0.50000000 1\n S S19 1 0.68349967 0.70660033 0.74460000 1\n S S20 1 0.02310067 0.31650033 0.74460000 1\n S S21 1 0.29339967 0.97689933 0.25540000 1\n S S22 1 0.65900067 0.04200033 0.00000000 1\n S S23 1 0.29339967 0.97689933 0.74460000 1\n S S24 1 0.33333333 0.66666667 0.00000000 1\n O O25 1 0.66666667 0.33333333 0.73900000 1\n O O26 1 0.66666667 0.33333333 0.26100000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 6 ], "pseudopotential_md5": [ "01930a1b5dccb652cca2e6c108cc28c3", "e392652e1bbb8ec72d6cb1a4f1fca02a", "d04d977d2ded0820968bcc89f46eb36a", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 6.338616719918413, -1.699298794570463e-11, -2.7282805016038417e-30 ], [ -1.6994405882542196e-11, 6.33861671995378, 4.725520446066954e-30 ], [ 0, 0, 6.371629171904729 ] ], "dte": [ [ [ 3.3465539834036657, 9.507873300069027, 0 ], [ 9.507873300069027, -3.346553940432903, 0 ], [ 0, 0, -4.586371267658767e-20 ] ], [ [ 9.507873300069027, -3.3465539404329006, 0 ], [ -3.3465539404329, -9.507873324967633, 0 ], [ 0, 0, 1.4408070501169931e-8 ] ], [ [ 0, 0, -4.5863181570102394e-20 ], [ 0, 0, 1.4408070501169931e-8 ], [ -4.586255914408733e-20, 1.4408070501169931e-8, 0 ] ] ] } },{ "nsites": 28, "MP_id": "mp-559961", "formula": "Tl2SeO4", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_Tl2SeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.23330000\n_cell_length_b 7.82800000\n_cell_length_c 10.53300000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl2SeO4\n_chemical_formula_sum 'Tl8 Se4 O16'\n_cell_volume 513.95007119\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.47339000 0.74345000 0.28367000 1\n Tl Tl1 1 0.97339000 0.75655000 0.71633000 1\n Tl Tl2 1 0.97902000 0.92229000 0.08030000 1\n Tl Tl3 1 0.02661000 0.25655000 0.78367000 1\n Tl Tl4 1 0.52098000 0.07771000 0.58030000 1\n Tl Tl5 1 0.52661000 0.24345000 0.21633000 1\n Tl Tl6 1 0.02098000 0.42229000 0.41970000 1\n Tl Tl7 1 0.47902000 0.57771000 0.91970000 1\n Se Se8 1 0.99120000 0.45670000 0.08328000 1\n Se Se9 1 0.49120000 0.04330000 0.91672000 1\n Se Se10 1 0.00880000 0.95670000 0.41672000 1\n Se Se11 1 0.50880000 0.54330000 0.58328000 1\n O O12 1 0.42300000 0.24500000 0.94490000 1\n O O13 1 0.29700000 0.52800000 0.67770000 1\n O O14 1 0.45300000 0.45110000 0.44630000 1\n O O15 1 0.70300000 0.02800000 0.82230000 1\n O O16 1 0.21700000 0.04800000 0.34940000 1\n O O17 1 0.04700000 0.54890000 0.94630000 1\n O O18 1 0.07700000 0.75500000 0.44490000 1\n O O19 1 0.54700000 0.95110000 0.05370000 1\n O O20 1 0.20300000 0.47200000 0.17770000 1\n O O21 1 0.79700000 0.97200000 0.32230000 1\n O O22 1 0.28300000 0.95200000 0.84940000 1\n O O23 1 0.92300000 0.25500000 0.05510000 1\n O O24 1 0.71700000 0.45200000 0.65060000 1\n O O25 1 0.57700000 0.74500000 0.55510000 1\n O O26 1 0.95300000 0.04890000 0.55370000 1\n O O27 1 0.78300000 0.54800000 0.15060000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 5, 4 ], "pseudopotential_md5": [ "01930a1b5dccb652cca2e6c108cc28c3", "fa0729850e676065240795e36d739da6", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.203852712891507, 0, 0 ], [ 0, 4.1669373194915655, 0 ], [ 0, 0, 4.183901801360942 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -0.8583673273477381 ], [ 0, -0.8583673273477381, 0 ] ], [ [ 0, 0, -0.8583673273477381 ], [ 0, 0, 0 ], [ -0.8583673273477381, 0, 0 ] ], [ [ 0, -0.8583673273477381, 0 ], [ -0.8583673273477381, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 30, "MP_id": "mp-3281", "formula": "Al5BO9", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Cmc2_1", "space_group_number": 36, "input_params": { "structure": "# generated using pymatgen\ndata_Al5BO9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.67000000\n_cell_length_b 7.68700000\n_cell_length_c 8.02260868\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 110.69396606\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al5BO9\n_chemical_formula_sum 'Al10 B2 O18'\n_cell_volume 327.10760144\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.63190000 0.50000000 0.76760000 1\n Al Al1 1 0.70330000 0.33420000 0.40660000 1\n Al Al2 1 0.29670000 0.83420000 0.59340000 1\n Al Al3 1 0.44380000 0.18220000 0.88760000 1\n Al Al4 1 0.55620000 0.68220000 0.11240000 1\n Al Al5 1 0.25560000 0.18580000 0.51120000 1\n Al Al6 1 0.74440000 0.68580000 0.48880000 1\n Al Al7 1 0.86430000 0.00000000 0.23240000 1\n Al Al8 1 0.13570000 0.50000000 0.76760000 1\n Al Al9 1 0.36810000 0.00000000 0.23240000 1\n B B10 1 0.01560000 0.72100000 0.03120000 1\n B B11 1 0.98440000 0.22100000 0.96880000 1\n O O12 1 0.80880000 0.43450000 0.61760000 1\n O O13 1 0.04630000 0.09230000 0.09260000 1\n O O14 1 0.95370000 0.59230000 0.90740000 1\n O O15 1 0.54570000 0.07080000 0.09140000 1\n O O16 1 0.45430000 0.57080000 0.90860000 1\n O O17 1 0.33300000 0.36950000 0.66600000 1\n O O18 1 0.66700000 0.86950000 0.33400000 1\n O O19 1 0.16270000 0.28450000 0.90340000 1\n O O20 1 0.19120000 0.93450000 0.38240000 1\n O O21 1 0.35130000 0.03910000 0.70260000 1\n O O22 1 0.25930000 0.78450000 0.09660000 1\n O O23 1 0.74070000 0.28450000 0.90340000 1\n O O24 1 0.83730000 0.78450000 0.09660000 1\n O O25 1 0.55260000 0.70020000 0.61920000 1\n O O26 1 0.93340000 0.20020000 0.38080000 1\n O O27 1 0.44740000 0.20020000 0.38080000 1\n O O28 1 0.06660000 0.70020000 0.61920000 1\n O O29 1 0.64870000 0.53910000 0.29740000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 4, 4 ], "pseudopotential_md5": [ "78862c5e78a128cf554d81281cb3e435", "a56ac0da7a5d90a8a4b533ffd7c59980", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.740223376302054, 0, 0 ], [ 0, 2.65507493548216, 0 ], [ 0, 0, 2.6997540683854613 ] ], "dte": [ [ [ 0, 0, -0.3469586819195588 ], [ 0, 0, 0.000043629334851023684 ], [ -0.3469586819195588, 0.000043629334851023684, 0 ] ], [ [ 0, 0, 0.00004362933485101629 ], [ 0, 0, 0.29110072885111743 ], [ 0.000043629334851017714, 0.29110072885111743, 0 ] ], [ [ -0.3469586819195588, 0.000043629334851000015, 0 ], [ 0.0000436293348510177, 0.29110072885111743, 0 ], [ 0, 0, -0.032432617686717166 ] ] ] } },{ "nsites": 30, "MP_id": "mp-2654", "formula": "Al2S3", "crystal_system": "hexagonal", "point_group": "6", "space_group": "P6_1", "space_group_number": 169, "input_params": { "structure": "# generated using pymatgen\ndata_Al2S3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.49100005\n_cell_length_b 6.49100005\n_cell_length_c 17.16900000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2S3\n_chemical_formula_sum 'Al12 S18'\n_cell_volume 626.46794878\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.65972000 0.01156000 0.54948300 1\n Al Al1 1 0.69862000 0.00389000 0.18385300 1\n Al Al2 1 0.00389000 0.30527000 0.01718633 1\n Al Al3 1 0.98844000 0.64816000 0.88281633 1\n Al Al4 1 0.01156000 0.35184000 0.38281633 1\n Al Al5 1 0.99611000 0.69473000 0.51718633 1\n Al Al6 1 0.64816000 0.65972000 0.71614967 1\n Al Al7 1 0.69473000 0.69862000 0.35051967 1\n Al Al8 1 0.30527000 0.30138000 0.85051967 1\n Al Al9 1 0.30138000 0.99611000 0.68385300 1\n Al Al10 1 0.35184000 0.34028000 0.21614967 1\n Al Al11 1 0.34028000 0.98844000 0.04948300 1\n S S12 1 0.34166000 0.33875000 0.34800000 1\n S S13 1 0.66452000 0.95329000 0.03952300 1\n S S14 1 0.04671000 0.71123000 0.37285633 1\n S S15 1 0.64992000 0.69387000 0.49649300 1\n S S16 1 0.33548000 0.04671000 0.53952300 1\n S S17 1 0.65834000 0.66125000 0.84800000 1\n S S18 1 0.66125000 0.00291000 0.68133333 1\n S S19 1 0.30613000 0.95605000 0.82982633 1\n S S20 1 0.04395000 0.35008000 0.16315967 1\n S S21 1 0.95605000 0.64992000 0.66315967 1\n S S22 1 0.33875000 0.99709000 0.18133333 1\n S S23 1 0.69387000 0.04395000 0.32982633 1\n S S24 1 0.71123000 0.66452000 0.20618967 1\n S S25 1 0.99709000 0.65834000 0.01466667 1\n S S26 1 0.35008000 0.30613000 0.99649300 1\n S S27 1 0.95329000 0.28877000 0.87285633 1\n S S28 1 0.28877000 0.33548000 0.70618967 1\n S S29 1 0.00291000 0.34166000 0.51466667 1\n", "ecut": 27, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 6, 6, 2 ], "pseudopotential_md5": [ "78862c5e78a128cf554d81281cb3e435", "d04d977d2ded0820968bcc89f46eb36a" ] }, "dte_output": { "eps_inf": [ [ 5.101896280146197, 1.9306457529706663e-11, 0 ], [ 1.9307222487441322e-11, 5.101896280116998, 0 ], [ 0, 0, 5.469392420194026 ] ], "dte": [ [ [ 0, 0, -1.5258825004800578 ], [ 0, 0, -4.901762310951401e-9 ], [ -1.5258825004800587, -4.901762310951401e-9, 0 ] ], [ [ 0, 0, -4.901762596815243e-9 ], [ 0, 0, -1.5258825061209706 ], [ -4.901762578998894e-9, -1.5258825061209706, 0 ] ], [ [ -1.5258825004800587, -4.9017624122590195e-9, 0 ], [ -4.901762578998894e-9, -1.5258825061209706, 0 ], [ 0, 0, 2.646178636767298 ] ] ] } },{ "nsites": 30, "MP_id": "mp-28549", "formula": "Li8SiO6", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3cm", "space_group_number": 185, "input_params": { "structure": "# generated using pymatgen\ndata_Li8SiO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.42430000\n_cell_length_b 5.42430000\n_cell_length_c 10.62600000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li8SiO6\n_chemical_formula_sum 'Li16 Si2 O12'\n_cell_volume 270.76208221\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.00000000 0.30820000 0.27000000 1\n Li Li1 1 0.69180000 0.00000000 0.77000000 1\n Li Li2 1 0.33333333 0.66666667 0.41280000 1\n Li Li3 1 0.66666667 0.33333333 0.91280000 1\n Li Li4 1 0.33333333 0.66666667 0.91280000 1\n Li Li5 1 0.66666667 0.33333333 0.41280000 1\n Li Li6 1 0.39730000 0.00000000 0.62840000 1\n Li Li7 1 0.39730000 0.39730000 0.12840000 1\n Li Li8 1 0.00000000 0.60270000 0.12840000 1\n Li Li9 1 0.00000000 0.39730000 0.62840000 1\n Li Li10 1 0.60270000 0.60270000 0.62840000 1\n Li Li11 1 0.60270000 0.00000000 0.12840000 1\n Li Li12 1 0.30820000 0.00000000 0.27000000 1\n Li Li13 1 0.69180000 0.69180000 0.27000000 1\n Li Li14 1 0.00000000 0.69180000 0.77000000 1\n Li Li15 1 0.30820000 0.30820000 0.77000000 1\n Si Si16 1 0.00000000 0.00000000 0.50000000 1\n Si Si17 1 0.00000000 0.00000000 0.00000000 1\n O O18 1 0.00000000 0.28690000 0.45350000 1\n O O19 1 0.71310000 0.71310000 0.45350000 1\n O O20 1 0.00000000 0.00000000 0.15660000 1\n O O21 1 0.00000000 0.00000000 0.65660000 1\n O O22 1 0.33333333 0.66666667 0.21920000 1\n O O23 1 0.66666667 0.33333333 0.71920000 1\n O O24 1 0.33333333 0.66666667 0.71920000 1\n O O25 1 0.71310000 0.00000000 0.95350000 1\n O O26 1 0.28690000 0.00000000 0.45350000 1\n O O27 1 0.28690000 0.28690000 0.95350000 1\n O O28 1 0.00000000 0.71310000 0.95350000 1\n O O29 1 0.66666667 0.33333333 0.21920000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 6, 6, 3 ], "pseudopotential_md5": [ "95920038c34b571d4602d3c8edc376fd", "c43b6e679740ef26375b1564b7e28ec5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.766948082939343, 0, -2.4137710355087227e-30 ], [ 2.220446049250313e-16, 2.7669480829148445, -4.1807740713102644e-30 ], [ 2.4137710355087234e-30, -4.1807740713102644e-30, 2.7901470038505694 ] ], "dte": [ [ [ 0, 0, -0.40566539068436386 ], [ 0, 0, 3.728952241314484e-12 ], [ -0.40566539068436397, 3.7289166046218736e-12, 0 ] ], [ [ 0, 0, 3.728896200706862e-12 ], [ 0, 0, -0.4056653906744336 ], [ 3.728938499807193e-12, -0.4056653906744336, 0 ] ], [ [ -0.4056653906843641, 3.728906187023558e-12, 0 ], [ 3.728938499807193e-12, -0.4056653906744336, 0 ], [ 0, 0, 0.9386917154897669 ] ] ] } },{ "nsites": 32, "MP_id": "mp-3079", "formula": "CaTa4O11", "crystal_system": "hexagonal", "point_group": "622", "space_group": "P6_322", "space_group_number": 182, "input_params": { "structure": "# generated using pymatgen\ndata_CaTa4O11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.24500000\n_cell_length_b 6.24500000\n_cell_length_c 12.32300000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaTa4O11\n_chemical_formula_sum 'Ca2 Ta8 O22'\n_cell_volume 416.20947798\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.33333333 0.66666667 0.75000000 1\n Ca Ca1 1 0.66666667 0.33333333 0.25000000 1\n Ta Ta2 1 0.66666667 0.33333333 0.75000000 1\n Ta Ta3 1 0.33333333 0.66666667 0.25000000 1\n Ta Ta4 1 0.64103000 0.00000000 0.50000000 1\n Ta Ta5 1 0.64103000 0.64103000 0.00000000 1\n Ta Ta6 1 0.00000000 0.35897000 0.00000000 1\n Ta Ta7 1 0.00000000 0.64103000 0.50000000 1\n Ta Ta8 1 0.35897000 0.35897000 0.50000000 1\n Ta Ta9 1 0.35897000 0.00000000 0.00000000 1\n O O10 1 0.33333333 0.66666667 0.53370000 1\n O O11 1 0.66666667 0.33333333 0.03370000 1\n O O12 1 0.66666667 0.33333333 0.46630000 1\n O O13 1 0.33333333 0.66666667 0.96630000 1\n O O14 1 0.24299999 0.00000000 0.50000000 1\n O O15 1 0.24299999 0.24299999 0.00000000 1\n O O16 1 0.00000000 0.75700001 0.00000000 1\n O O17 1 0.00000000 0.24299999 0.50000000 1\n O O18 1 0.75700001 0.75700001 0.50000000 1\n O O19 1 0.75700001 0.00000000 0.00000000 1\n O O20 1 0.37499999 0.94299999 0.15540000 1\n O O21 1 0.43200000 0.37499999 0.65540000 1\n O O22 1 0.94299999 0.56800000 0.65540000 1\n O O23 1 0.05700001 0.43200000 0.15540000 1\n O O24 1 0.56800000 0.62500001 0.15540000 1\n O O25 1 0.43200000 0.05700001 0.84460000 1\n O O26 1 0.62500001 0.56800000 0.84460000 1\n O O27 1 0.62500001 0.05700001 0.65540000 1\n O O28 1 0.94299999 0.37499999 0.84460000 1\n O O29 1 0.05700001 0.62500001 0.34460000 1\n O O30 1 0.56800000 0.94299999 0.34460000 1\n O O31 1 0.37499999 0.43200000 0.34460000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 6, 6, 3 ], "pseudopotential_md5": [ "50b0346df8142885c905516f5c91f0f7", "61ae21bc5ac1cb7e98efd27bc088f0ac", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 5.101235262917198, -1.2008901979278439e-15, 0 ], [ 0, 5.101235262950977, 0 ], [ 0, 0, 5.4022514196517015 ] ], "dte": [ [ [ 0, 0, -8.651273937676019e-10 ], [ 0, 0, 7.492223005156517e-10 ], [ -8.651273950384576e-10, 7.492223016162454e-10, 0 ] ], [ [ 0, 0, 7.492223005156517e-10 ], [ 0, 0, 0 ], [ 7.492223016162451e-10, 0, 0 ] ], [ [ -8.651273937676021e-10, 7.492223005156521e-10, 0 ], [ 7.492223005156521e-10, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 28, "MP_id": "mp-556966", "formula": "KSrVO4", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_KSrVO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.91056293\n_cell_length_b 7.54706955\n_cell_length_c 10.07530209\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KSrVO4\n_chemical_formula_sum 'K4 Sr4 V4 O16'\n_cell_volume 449.43332780\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.48556474 0.09177683 0.57802659 1\n K K1 1 0.51443526 0.59177683 0.92197341 1\n K K2 1 0.01443526 0.90822317 0.07802659 1\n K K3 1 0.98556474 0.40822317 0.42197341 1\n Sr Sr4 1 0.98113807 0.24942786 0.80142833 1\n Sr Sr5 1 0.48113807 0.25057214 0.19857167 1\n Sr Sr6 1 0.51886193 0.75057214 0.30142833 1\n Sr Sr7 1 0.01886193 0.74942786 0.69857167 1\n V V8 1 0.48591708 0.52507899 0.58355881 1\n V V9 1 0.01408292 0.47492101 0.08355881 1\n V V10 1 0.98591708 0.97492101 0.41644119 1\n V V11 1 0.51408292 0.02507899 0.91644119 1\n O O12 1 0.50626732 0.93113792 0.07400931 1\n O O13 1 0.24338033 0.55570315 0.17205237 1\n O O14 1 0.25661967 0.44429685 0.67205237 1\n O O15 1 0.06154898 0.25210046 0.06334206 1\n O O16 1 0.74338033 0.94429685 0.82794763 1\n O O17 1 0.56154898 0.24789954 0.93665794 1\n O O18 1 0.76258018 0.51815099 0.16793580 1\n O O19 1 0.26258018 0.98184901 0.83206420 1\n O O20 1 0.99373268 0.06886208 0.57400931 1\n O O21 1 0.75661967 0.05570315 0.32794763 1\n O O22 1 0.00626732 0.56886208 0.92599069 1\n O O23 1 0.49373268 0.43113792 0.42599069 1\n O O24 1 0.23741982 0.01815099 0.33206420 1\n O O25 1 0.43845102 0.74789954 0.56334206 1\n O O26 1 0.73741982 0.48184901 0.66793580 1\n O O27 1 0.93845102 0.75210046 0.43665794 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 5, 4 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "9260f71663173a4ca5a763931b7ca0c9", "60d5c9d44949638b2e1ea75987df6626", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.39905254731355, 0, 0 ], [ 0, 3.26661412371612, 0 ], [ 0, 0, 3.37186413842873 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 0.5353005124882834 ], [ 0, 0.5353005124882834, 0 ] ], [ [ 0, 0, 0.5353005124882834 ], [ 0, 0, 0 ], [ 0.5353005124882834, 0, 0 ] ], [ [ 0, 0.5353005124882834, 0 ], [ 0.5353005124882834, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 28, "MP_id": "mp-14058", "formula": "KMg(PO3)3", "crystal_system": "hexagonal", "point_group": "-6m2", "space_group": "P-6c2", "space_group_number": 188, "input_params": { "structure": "# generated using pymatgen\ndata_KMg(PO3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.60500000\n_cell_length_b 6.60500000\n_cell_length_c 9.77200000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KMg(PO3)3\n_chemical_formula_sum 'K2 Mg2 P6 O18'\n_cell_volume 369.19833500\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.33333333 0.66666667 0.50000000 1\n K K1 1 0.33333333 0.66666667 0.00000000 1\n Mg Mg2 1 0.00000000 0.00000000 0.50000000 1\n Mg Mg3 1 0.00000000 0.00000000 0.00000000 1\n P P4 1 0.72366667 0.11033333 0.75000000 1\n P P5 1 0.72366667 0.61333334 0.25000000 1\n P P6 1 0.38666666 0.11033333 0.25000000 1\n P P7 1 0.88966667 0.27633333 0.25000000 1\n P P8 1 0.88966667 0.61333334 0.75000000 1\n P P9 1 0.38666666 0.27633333 0.75000000 1\n O O10 1 0.74666667 0.01033333 0.62500000 1\n O O11 1 0.98966667 0.25333333 0.37500000 1\n O O12 1 0.98966667 0.73633334 0.62500000 1\n O O13 1 0.26366666 0.25333333 0.62500000 1\n O O14 1 0.98966667 0.73633334 0.87500000 1\n O O15 1 0.26366666 0.25333333 0.87500000 1\n O O16 1 0.74666667 0.01033333 0.87500000 1\n O O17 1 0.26366666 0.01033333 0.12500000 1\n O O18 1 0.74666667 0.73633334 0.12500000 1\n O O19 1 0.74666667 0.73633334 0.37500000 1\n O O20 1 0.91466667 0.52533333 0.25000000 1\n O O21 1 0.61066666 0.08533333 0.25000000 1\n O O22 1 0.47466667 0.38933334 0.25000000 1\n O O23 1 0.47466667 0.08533333 0.75000000 1\n O O24 1 0.61066666 0.52533333 0.75000000 1\n O O25 1 0.91466667 0.38933334 0.75000000 1\n O O26 1 0.98966667 0.25333333 0.12500000 1\n O O27 1 0.26366666 0.01033333 0.37500000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 4 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "68e56088aa70f21e7fa64900e21985d4", "8f0c7b8a958a80a8fb54c5edbccaafb8", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.41295982768361, 0, 0 ], [ 0, 2.412959827688616, 0 ], [ 0, 0, 2.3176413639396736 ] ], "dte": [ [ [ -2.2591429499517347e-9, -0.38891775892152086, 0 ], [ -0.38891775892152086, -7.53047589001824e-10, 0 ], [ 0, 0, -8.064271034726956e-10 ] ], [ [ -0.3889177589215208, -7.530476304854891e-10, 0 ], [ -7.53047628936576e-10, 0.38891776066198774, 0 ], [ 0, 0, 4.655909052725958e-10 ] ], [ [ 0, 0, -8.064271034726954e-10 ], [ 0, 0, 4.655909052725956e-10 ], [ -8.064271034726954e-10, 4.655909052725958e-10, 0 ] ] ] } },{ "nsites": 32, "MP_id": "mp-23334", "formula": "Bi2TeO5", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Aem2", "space_group_number": 39, "input_params": { "structure": "# generated using pymatgen\ndata_Bi2TeO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.52300000\n_cell_length_b 8.68141765\n_cell_length_c 11.60200000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 108.54764937\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi2TeO5\n_chemical_formula_sum 'Bi8 Te4 O20'\n_cell_volume 527.39271150\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.77120000 0.50000000 0.37740000 1\n Bi Bi1 1 0.27120000 0.50000000 0.62260000 1\n Bi Bi2 1 0.25630000 0.50000000 0.12470000 1\n Bi Bi3 1 0.75630000 0.50000000 0.87530000 1\n Bi Bi4 1 0.89120000 0.82900000 0.60810000 1\n Bi Bi5 1 0.06220000 0.17100000 0.39190000 1\n Bi Bi6 1 0.39120000 0.82900000 0.39190000 1\n Bi Bi7 1 0.56220000 0.17100000 0.60810000 1\n O O8 1 0.11900000 0.67800000 0.80000000 1\n O O9 1 0.44100000 0.32200000 0.20000000 1\n O O10 1 0.61900000 0.67800000 0.20000000 1\n O O11 1 0.94100000 0.32200000 0.80000000 1\n O O12 1 0.50200000 0.68400000 0.52900000 1\n O O13 1 0.81800000 0.31600000 0.47100000 1\n O O14 1 0.00200000 0.68400000 0.47100000 1\n O O15 1 0.31800000 0.31600000 0.52900000 1\n O O16 1 0.08000000 0.50000000 0.29400000 1\n O O17 1 0.58000000 0.50000000 0.70600000 1\n O O18 1 0.56000000 0.70200000 0.92900000 1\n O O19 1 0.85800000 0.29800000 0.07100000 1\n O O20 1 0.18200000 0.08400000 0.73100000 1\n O O21 1 0.09800000 0.91600000 0.26900000 1\n O O22 1 0.68200000 0.08400000 0.26900000 1\n O O23 1 0.59800000 0.91600000 0.73100000 1\n O O24 1 0.30400000 0.00000000 0.50000000 1\n O O25 1 0.80400000 0.00000000 0.50000000 1\n O O26 1 0.35800000 0.29800000 0.92900000 1\n O O27 1 0.06000000 0.70200000 0.07100000 1\n Te Te28 1 0.41960000 0.83920000 0.86640000 1\n Te Te29 1 0.58040000 0.16080000 0.13360000 1\n Te Te30 1 0.91960000 0.83920000 0.13360000 1\n Te Te31 1 0.08040000 0.16080000 0.86640000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 4, 3 ], "pseudopotential_md5": [ "5205ca6ceb0b9f71438cc255d5469edc", "6a67bb186574a0a5520a65058db4c223", "9bb5366eae1a3c4e0525d0dc9941a6c5" ] }, "dte_output": { "eps_inf": [ [ 5.345908888136719, 0, 0 ], [ 0, 5.550653427527905, -1.4628964706275838e-11 ], [ 0, -1.4629442657306133e-11, 5.58555408425557 ] ], "dte": [ [ [ 0, 0, 3.357024553580291 ], [ 0, 0, 0 ], [ 3.3570245535802923, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -4.2423342578042424 ], [ 0, -4.24233425780424, -0.044666147309344914 ] ], [ [ 3.3570245535802923, 0, 0 ], [ 0, -4.2423342578042424, -0.044666147309344414 ], [ 0, -0.04466614730934558, -2.1829686033922653 ] ] ] } },{ "nsites": 29, "MP_id": "mp-760755", "formula": "KAl11O17", "crystal_system": "monoclinic", "point_group": "m", "space_group": "Cm", "space_group_number": 8, "input_params": { "structure": "# generated using pymatgen\ndata_KAl11O17\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.64626901\n_cell_length_b 5.64681933\n_cell_length_c 11.89538987\n_cell_angle_alpha 76.27149947\n_cell_angle_beta 76.27098373\n_cell_angle_gamma 60.00322378\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KAl11O17\n_chemical_formula_sum 'K1 Al11 O17'\n_cell_volume 315.89020396\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.09725700 0.59190100 0.21358500 1\n Al Al1 1 0.99983100 0.99984200 0.00049600 1\n Al Al2 1 0.59184600 0.09729300 0.21358000 1\n Al Al3 1 0.09728100 0.09729300 0.21358000 1\n Al Al4 1 0.45033300 0.45026300 0.64907100 1\n Al Al5 1 0.34993050 0.34994600 0.95019300 1\n Al Al6 1 0.54992450 0.54999700 0.35015400 1\n Al Al7 1 0.64977550 0.64977100 0.05067800 1\n Al Al8 1 0.90377900 0.90383700 0.78742600 1\n Al Al9 1 0.40495800 0.90383700 0.78742600 1\n Al Al10 1 0.90379400 0.40498300 0.78742900 1\n K K11 1 0.82928000 0.82933400 0.51210600 1\n O O12 1 0.29670150 0.29658600 0.11001100 1\n O O13 1 0.09449850 0.09459200 0.71641100 1\n O O14 1 0.81041200 0.81013800 0.09944200 1\n O O15 1 0.19016200 0.71950900 0.90016700 1\n O O16 1 0.59926300 0.59928200 0.70979300 1\n O O17 1 0.40168950 0.90699400 0.28962700 1\n O O18 1 0.09166200 0.59928200 0.70979300 1\n O O19 1 0.71954200 0.19025400 0.90020700 1\n O O20 1 0.28000800 0.81013800 0.09944200 1\n O O21 1 0.49990700 0.49993100 0.50025500 1\n O O22 1 0.90706300 0.40161100 0.28962100 1\n O O23 1 0.40170500 0.40161100 0.28962100 1\n O O24 1 0.59926950 0.09168600 0.70977500 1\n O O25 1 0.81024050 0.28005000 0.09946900 1\n O O26 1 0.18999700 0.19025400 0.90020700 1\n O O27 1 0.70338550 0.70351100 0.88971800 1\n O O28 1 0.90559000 0.90551800 0.28330200 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 6, 3 ], "pseudopotential_md5": [ "78862c5e78a128cf554d81281cb3e435", "eda19c81798c3b8849a5539ee0299160", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.9131788248329302, 1.6627256754601916e-17, 0.00001574472614808663 ], [ 4.52441632944437e-17, 2.9130121296506832, 7.938093468598337e-17 ], [ 0.00001574472614812583, 2.220446049250313e-16, 2.7946324026204934 ] ], "dte": [ [ [ -0.1414773248566675, -0.00004432323234212487, -0.016786132396418605 ], [ -0.000044323232342112125, 0.14110485430369846, 0.00016762297353336392 ], [ -0.016786132396418605, 0.00016762297353336254, -0.00011274900118957848 ] ], [ [ -0.000044323232342090394, 0.1411048543036984, 0.00016762297353336577 ], [ 0.1411048543036984, -0.00013383868174808783, -0.016970231719980595 ], [ 0.00016762297353336588, -0.016970231719980598, -0.00008817574029032344 ] ], [ [ -0.016786132396418605, 0.00016762297353336254, -0.00011274900118957841 ], [ 0.00016762297353336512, -0.016970231719980598, -0.0000881757402903231 ], [ -0.00011274900118957786, -0.00008817574029032492, 0.026505416001348595 ] ] ] } },{ "nsites": 29, "MP_id": "mp-677192", "formula": "K4PH5S3O16", "crystal_system": "triclinic", "point_group": "1", "space_group": "P1", "space_group_number": 1, "input_params": { "structure": "# generated using pymatgen\ndata_K4PH5S3O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.21699965\n_cell_length_b 7.21700000\n_cell_length_c 7.21700015\n_cell_angle_alpha 71.57000384\n_cell_angle_beta 86.20000233\n_cell_angle_gamma 88.28000286\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K4PH5S3O16\n_chemical_formula_sum 'K4 P1 H5 S3 O16'\n_cell_volume 355.81815679\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.83981000 0.66578000 0.81251000 1\n K K1 1 0.53635000 0.22763000 0.73933000 1\n K K2 1 0.46365000 0.77237000 0.26067000 1\n K K3 1 0.16019000 0.33422000 0.18749000 1\n P P4 1 0.03794000 0.19936000 0.72252000 1\n H H5 1 0.00000000 0.50000000 0.50000000 1\n H H6 1 0.88900000 0.93590000 0.98090000 1\n H H7 1 0.73170000 0.05270000 0.42020000 1\n H H8 1 0.26830000 0.94730000 0.57980000 1\n H H9 1 0.11100000 0.06410000 0.01910000 1\n S S10 1 0.96206000 0.80064000 0.27748000 1\n S S11 1 0.62811000 0.27386000 0.22204000 1\n S S12 1 0.37189000 0.72614000 0.77796000 1\n O O13 1 0.93860000 0.38380000 0.65510000 1\n O O14 1 0.88960000 0.05420000 0.79630000 1\n O O15 1 0.84410000 0.83240000 0.43220000 1\n O O16 1 0.84560000 0.80730000 0.11630000 1\n O O17 1 0.79350000 0.33860000 0.10420000 1\n O O18 1 0.69240000 0.15240000 0.41710000 1\n O O19 1 0.48180000 0.84220000 0.84980000 1\n O O20 1 0.51930000 0.41850000 0.26780000 1\n O O21 1 0.48070000 0.58150000 0.73220000 1\n O O22 1 0.51820000 0.15780000 0.15020000 1\n O O23 1 0.30760000 0.84760000 0.58290000 1\n O O24 1 0.20650000 0.66140000 0.89580000 1\n O O25 1 0.15440000 0.19270000 0.88370000 1\n O O26 1 0.15590000 0.16760000 0.56780000 1\n O O27 1 0.11040000 0.94580000 0.20370000 1\n O O28 1 0.06140000 0.61620000 0.34490000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "8f0c7b8a958a80a8fb54c5edbccaafb8", "0fc3e6344aabf33cd3c7209e54d0eebd", "d04d977d2ded0820968bcc89f46eb36a", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.2343374956271265, -0.009082446297658467, -0.03172849924800009 ], [ -0.009082446297658501, 2.255361213311424, -0.07397251799026221 ], [ -0.031728499248000086, -0.07397251799026205, 2.3438255521607196 ] ], "dte": [ [ [ -0.02312537157884533, -0.005735279744745171, 0.019933988790455045 ], [ -0.005735279744745177, -0.018279765288424017, 0.0293603036410776 ], [ 0.019933988790455045, 0.029360303641077612, 0.02691128651429813 ] ], [ [ -0.005735279744745175, -0.01827976528842402, 0.0293603036410776 ], [ -0.01827976528842402, -0.07548007493857599, 0.037812568273496584 ], [ 0.0293603036410776, 0.037812568273496584, -0.005064887283979026 ] ], [ [ 0.019933988790455052, 0.029360303641077612, 0.02691128651429813 ], [ 0.0293603036410776, 0.03781256827349657, -0.00506488728397903 ], [ 0.02691128651429813, -0.005064887283979028, -0.08890569176041843 ] ] ] } },{ "nsites": 28, "MP_id": "mp-7324", "formula": "KBePO4", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pna2_1", "space_group_number": 33, "input_params": { "structure": "# generated using pymatgen\ndata_KBePO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.34400000\n_cell_length_b 8.50600000\n_cell_length_c 4.93700000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KBePO4\n_chemical_formula_sum 'K4 Be4 P4 O16'\n_cell_volume 350.39895397\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.49800000 0.29080000 0.25000000 1\n K K1 1 0.50200000 0.70920000 0.75000000 1\n K K2 1 0.00200000 0.79080000 0.75000000 1\n K K3 1 0.99800000 0.20920000 0.25000000 1\n Be Be4 1 0.81690000 0.41090000 0.75600000 1\n Be Be5 1 0.18310000 0.58910000 0.25600000 1\n Be Be6 1 0.68310000 0.91090000 0.25600000 1\n Be Be7 1 0.31690000 0.08910000 0.75600000 1\n P P8 1 0.69100000 0.08150000 0.73610000 1\n P P9 1 0.30900000 0.91850000 0.23610000 1\n P P10 1 0.80900000 0.58150000 0.23610000 1\n P P11 1 0.19100000 0.41850000 0.73610000 1\n O O12 1 0.76000000 0.23860000 0.64500000 1\n O O13 1 0.24000000 0.76140000 0.14500000 1\n O O14 1 0.74000000 0.73860000 0.14500000 1\n O O15 1 0.26000000 0.26140000 0.64500000 1\n O O16 1 0.25190000 0.45890000 0.02300000 1\n O O17 1 0.74810000 0.54110000 0.52300000 1\n O O18 1 0.24810000 0.95890000 0.52300000 1\n O O19 1 0.75190000 0.04110000 0.02300000 1\n O O20 1 0.75160000 0.45280000 0.03900000 1\n O O21 1 0.24840000 0.54720000 0.53900000 1\n O O22 1 0.74840000 0.95280000 0.53900000 1\n O O23 1 0.25160000 0.04720000 0.03900000 1\n O O24 1 0.00900000 0.40720000 0.73600000 1\n O O25 1 0.99100000 0.59280000 0.23600000 1\n O O26 1 0.49100000 0.90720000 0.23600000 1\n O O27 1 0.50900000 0.09280000 0.73600000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 4, 4, 7 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "71eb38186aae5de00092c739eca2551f", "8f0c7b8a958a80a8fb54c5edbccaafb8", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.510918663077402, 0, 0 ], [ 0, 2.492685032484456, 0 ], [ 0, 0, 2.5176233441680353 ] ], "dte": [ [ [ 0, 0, -0.0778336043147372 ], [ 0, 0, 0 ], [ -0.07783360431473718, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -0.6763561501136197 ], [ 0, -0.6763561501136193, 0 ] ], [ [ -0.07783360431473718, 0, 0 ], [ 0, -0.6763561501136193, 0 ], [ 0, 0, 0.47992024354435425 ] ] ] } },{ "nsites": 32, "MP_id": "mp-757836", "formula": "BeH2SeO4", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_BeH2SeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.71651100\n_cell_length_b 7.62622000\n_cell_length_c 7.95413100\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeH2SeO4\n_chemical_formula_sum 'Be4 H8 Se4 O16'\n_cell_volume 346.76328810\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.11093900 0.26805800 0.26596200 1\n Be Be1 1 0.38906100 0.73194200 0.76596200 1\n Be Be2 1 0.61093900 0.23194200 0.73403800 1\n Be Be3 1 0.88906100 0.76805800 0.23403800 1\n H H4 1 0.14621200 0.90486800 0.94377800 1\n H H5 1 0.21778700 0.96935600 0.31569500 1\n H H6 1 0.28221300 0.03064400 0.81569500 1\n H H7 1 0.35378800 0.09513200 0.44377800 1\n H H8 1 0.64621200 0.59513200 0.05622200 1\n H H9 1 0.71778700 0.53064400 0.68430500 1\n H H10 1 0.78221300 0.46935600 0.18430500 1\n H H11 1 0.85378800 0.40486800 0.55622200 1\n Se Se12 1 0.21266600 0.41263100 0.92229700 1\n Se Se13 1 0.28733400 0.58736900 0.42229700 1\n Se Se14 1 0.71266600 0.08736900 0.07770300 1\n Se Se15 1 0.78733400 0.91263100 0.57770300 1\n O O16 1 0.08269300 0.41878400 0.41266100 1\n O O17 1 0.15922200 0.74238800 0.29247500 1\n O O18 1 0.21111900 0.66781500 0.61733400 1\n O O19 1 0.22317300 0.09122500 0.35964500 1\n O O20 1 0.27682700 0.90877500 0.85964500 1\n O O21 1 0.28888100 0.33218500 0.11733400 1\n O O22 1 0.34077800 0.25761200 0.79247500 1\n O O23 1 0.41730700 0.58121600 0.91266100 1\n O O24 1 0.58269300 0.08121600 0.58733900 1\n O O25 1 0.65922200 0.75761200 0.70752500 1\n O O26 1 0.71111900 0.83218500 0.38266600 1\n O O27 1 0.72317300 0.40877500 0.64035500 1\n O O28 1 0.77682700 0.59122500 0.14035500 1\n O O29 1 0.78888100 0.16781500 0.88266600 1\n O O30 1 0.84077800 0.24238800 0.20752500 1\n O O31 1 0.91730700 0.91878400 0.08733900 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 4, 4 ], "pseudopotential_md5": [ "71eb38186aae5de00092c739eca2551f", "0fc3e6344aabf33cd3c7209e54d0eebd", "fa0729850e676065240795e36d739da6", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.7214319223510617, 0, 0 ], [ 0, 3.064985875400738, 0 ], [ 0, 0, 2.9938937997545545 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 0.2622104789587848 ], [ 0, 0.2622104789587848, 0 ] ], [ [ 0, 0, 0.2622104789587848 ], [ 0, 0, 0 ], [ 0.2622104789587848, 0, 0 ] ], [ [ 0, 0.2622104789587848, 0 ], [ 0.2622104789587848, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 32, "MP_id": "mp-541462", "formula": "SrTa4O11", "crystal_system": "hexagonal", "point_group": "622", "space_group": "P6_322", "space_group_number": 182, "input_params": { "structure": "# generated using pymatgen\ndata_SrTa4O11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.25430014\n_cell_length_b 6.25430014\n_cell_length_c 12.33200000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrTa4O11\n_chemical_formula_sum 'Sr2 Ta8 O22'\n_cell_volume 417.75493140\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.66666667 0.33333333 0.25000000 1\n Sr Sr1 1 0.33333333 0.66666667 0.75000000 1\n Ta Ta2 1 0.33333333 0.66666667 0.25000000 1\n Ta Ta3 1 0.66666667 0.33333333 0.75000000 1\n Ta Ta4 1 0.35700050 0.00000000 0.00000000 1\n Ta Ta5 1 0.35700050 0.35700050 0.50000000 1\n Ta Ta6 1 0.00000000 0.64299950 0.50000000 1\n Ta Ta7 1 0.00000000 0.35700050 0.00000000 1\n Ta Ta8 1 0.64299950 0.64299950 0.00000000 1\n Ta Ta9 1 0.64299950 0.00000000 0.50000000 1\n O O10 1 0.33333333 0.66666667 0.53470000 1\n O O11 1 0.66666667 0.33333333 0.03470000 1\n O O12 1 0.66666667 0.33333333 0.46530000 1\n O O13 1 0.33333333 0.66666667 0.96530000 1\n O O14 1 0.75320050 0.00000000 0.00000000 1\n O O15 1 0.75320050 0.75320050 0.50000000 1\n O O16 1 0.00000000 0.24679950 0.50000000 1\n O O17 1 0.00000000 0.75320050 0.00000000 1\n O O18 1 0.24679950 0.24679950 0.00000000 1\n O O19 1 0.24679950 0.00000000 0.50000000 1\n O O20 1 0.37010100 0.43150100 0.34540000 1\n O O21 1 0.93860000 0.37010100 0.84540000 1\n O O22 1 0.43150100 0.06140000 0.84540000 1\n O O23 1 0.56849900 0.93860000 0.34540000 1\n O O24 1 0.06140000 0.62989900 0.34540000 1\n O O25 1 0.93860000 0.56849900 0.65460000 1\n O O26 1 0.62989900 0.06140000 0.65460000 1\n O O27 1 0.62989900 0.56849900 0.84540000 1\n O O28 1 0.43150100 0.37010100 0.65460000 1\n O O29 1 0.56849900 0.62989900 0.15460000 1\n O O30 1 0.06140000 0.43150100 0.15460000 1\n O O31 1 0.37010100 0.93860000 0.15460000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 6, 6, 3 ], "pseudopotential_md5": [ "9260f71663173a4ca5a763931b7ca0c9", "61ae21bc5ac1cb7e98efd27bc088f0ac", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 5.1063906085247615, -2.0059476025066026e-11, -8.57474081717415e-27 ], [ -2.005995369813718e-11, 5.106390608587146, -1.485188675731879e-26 ], [ 8.574740817319256e-27, -1.485188675731879e-26, 5.448427435498169 ] ], "dte": [ [ [ 0, 0, 9.458028576342811e-10 ], [ 0, 0, -8.190893016824957e-10 ], [ 9.458028560104083e-10, -8.190893002761809e-10, 0 ] ], [ [ 0, 0, -8.190893016824958e-10 ], [ 0, 0, 0 ], [ -8.190893002761809e-10, 0, 0 ] ], [ [ 9.45802857634281e-10, -8.190893016824958e-10, 0 ], [ -8.190893016824957e-10, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 34, "MP_id": "mp-759722", "formula": "SiH8(NF3)2", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_SiH8(NF3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.94255164\n_cell_length_b 5.94255164\n_cell_length_c 9.63360900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiH8(NF3)2\n_chemical_formula_sum 'Si2 H16 N4 F12'\n_cell_volume 294.62227330\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.33333333 0.66666667 0.24812200 1\n Si Si1 1 0.66666667 0.33333333 0.74812200 1\n H H2 1 0.09460050 0.90539950 0.54657300 1\n H H3 1 0.14470500 0.57235250 0.90469200 1\n H H4 1 0.00000000 0.00000000 0.18795700 1\n H H5 1 0.00000000 0.00000000 0.68795700 1\n H H6 1 0.09460050 0.18920100 0.54657300 1\n H H7 1 0.33333333 0.66666667 0.76295800 1\n H H8 1 0.42764750 0.85529500 0.90469200 1\n H H9 1 0.18920100 0.09460050 0.04657300 1\n H H10 1 0.42764750 0.57235250 0.90469200 1\n H H11 1 0.57235250 0.42764750 0.40469200 1\n H H12 1 0.81079900 0.90539950 0.54657300 1\n H H13 1 0.90539950 0.81079900 0.04657300 1\n H H14 1 0.57235250 0.14470500 0.40469200 1\n H H15 1 0.66666667 0.33333333 0.26295800 1\n H H16 1 0.85529500 0.42764750 0.40469200 1\n H H17 1 0.90539950 0.09460050 0.04657300 1\n N N18 1 0.00000000 0.00000000 0.08094600 1\n N N19 1 0.00000000 0.00000000 0.58094600 1\n N N20 1 0.33333333 0.66666667 0.86968400 1\n N N21 1 0.66666667 0.33333333 0.36968400 1\n F F22 1 0.19655100 0.80344900 0.35248000 1\n F F23 1 0.05988600 0.52994300 0.14632600 1\n F F24 1 0.47005700 0.94011400 0.14632600 1\n F F25 1 0.19655100 0.39310200 0.35248000 1\n F F26 1 0.47005700 0.52994300 0.14632600 1\n F F27 1 0.60689800 0.80344900 0.35248000 1\n F F28 1 0.39310200 0.19655100 0.85248000 1\n F F29 1 0.52994300 0.47005700 0.64632600 1\n F F30 1 0.80344900 0.60689800 0.85248000 1\n F F31 1 0.52994300 0.05988600 0.64632600 1\n F F32 1 0.94011400 0.47005700 0.64632600 1\n F F33 1 0.80344900 0.19655100 0.85248000 1\n", "ecut": 42, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 3 ], "pseudopotential_md5": [ "c43b6e679740ef26375b1564b7e28ec5", "0fc3e6344aabf33cd3c7209e54d0eebd", "e138216fe41ba3e27e637b05d9f4fd1d", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 2.031981316600005, 0, 2.820179671481462e-28 ], [ 0, 2.0319813166151794, 4.8846944775147055e-28 ], [ -2.8201796714814605e-28, 4.8846944775147055e-28, 2.0247697768611896 ] ], "dte": [ [ [ 0, 0, -0.11790319857097215 ], [ 0, 0, 9.125349005083185e-12 ], [ -0.11790319857097215, 9.125349005083185e-12, 0 ] ], [ [ 0, 0, 9.125354473565022e-12 ], [ 0, 0, -0.11790319856216877 ], [ 9.125348067961757e-12, -0.11790319856216877, 0 ] ], [ [ -0.11790319857097215, 9.125343609874131e-12, 0 ], [ 9.125348067961757e-12, -0.11790319856216874, 0 ], [ 0, 0, -0.010275550397563202 ] ] ] } },{ "nsites": 32, "MP_id": "mp-24610", "formula": "LiP(HO2)2", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pna2_1", "space_group_number": 33, "input_params": { "structure": "# generated using pymatgen\ndata_LiP(HO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.25300000\n_cell_length_b 7.65600000\n_cell_length_c 6.88100000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiP(HO2)2\n_chemical_formula_sum 'Li4 P4 H8 O16'\n_cell_volume 329.41389281\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.01110000 0.73050000 0.50000000 1\n Li Li1 1 0.51110000 0.76950000 0.50000000 1\n Li Li2 1 0.48890000 0.23050000 0.00000000 1\n Li Li3 1 0.98890000 0.26950000 0.00000000 1\n P P4 1 0.20351000 0.07021000 0.67317000 1\n P P5 1 0.79649000 0.92979000 0.17317000 1\n P P6 1 0.29649000 0.57021000 0.17317000 1\n P P7 1 0.70351000 0.42979000 0.67317000 1\n H H8 1 0.06300000 0.14800000 0.41500000 1\n H H9 1 0.93700000 0.85200000 0.91500000 1\n H H10 1 0.43700000 0.64800000 0.91500000 1\n H H11 1 0.56300000 0.35200000 0.41500000 1\n H H12 1 0.00500000 0.58500000 0.06700000 1\n H H13 1 0.99500000 0.41500000 0.56700000 1\n H H14 1 0.50500000 0.91500000 0.06700000 1\n H H15 1 0.49500000 0.08500000 0.56700000 1\n O O16 1 0.73010000 0.31640000 0.84920000 1\n O O17 1 0.06860000 0.50300000 0.10070000 1\n O O18 1 0.93170000 0.09100000 0.19410000 1\n O O19 1 0.06830000 0.90900000 0.69410000 1\n O O20 1 0.93140000 0.49700000 0.60070000 1\n O O21 1 0.56830000 0.59100000 0.69410000 1\n O O22 1 0.56860000 0.99700000 0.10070000 1\n O O23 1 0.43140000 0.00300000 0.60070000 1\n O O24 1 0.61740000 0.30740000 0.50640000 1\n O O25 1 0.38260000 0.69260000 0.00640000 1\n O O26 1 0.88260000 0.80740000 0.00640000 1\n O O27 1 0.11740000 0.19260000 0.50640000 1\n O O28 1 0.76990000 0.81640000 0.34920000 1\n O O29 1 0.26990000 0.68360000 0.34920000 1\n O O30 1 0.43170000 0.40900000 0.19410000 1\n O O31 1 0.23010000 0.18360000 0.84920000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 4, 5 ], "pseudopotential_md5": [ "95920038c34b571d4602d3c8edc376fd", "8f0c7b8a958a80a8fb54c5edbccaafb8", "0fc3e6344aabf33cd3c7209e54d0eebd", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.1601771809104298, 0, 0 ], [ 0, 2.214905763309802, 0 ], [ 0, 0, 2.1761307548030437 ] ], "dte": [ [ [ 0, 0, -0.2628273694560794 ], [ 0, 0, 0 ], [ -0.2628273694560793, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -0.11234627919673301 ], [ 0, -0.11234627919673301, 0 ] ], [ [ -0.2628273694560793, 0, 0 ], [ 0, -0.11234627919673301, 0 ], [ 0, 0, -0.16472014174822266 ] ] ] } },{ "nsites": 32, "MP_id": "mp-622018", "formula": "BAs5(Pb3O10)2", "crystal_system": "tetragonal", "point_group": "-4", "space_group": "P-4", "space_group_number": 81, "input_params": { "structure": "# generated using pymatgen\ndata_BAs5(Pb3O10)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.15410000\n_cell_length_b 7.15410000\n_cell_length_c 9.76200000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BAs5(Pb3O10)2\n_chemical_formula_sum 'B1 As5 Pb6 O20'\n_cell_volume 499.63035516\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.50000000 0.50000000 0.50000000 1\n As As1 1 0.29860000 0.70200000 0.71160000 1\n As As2 1 0.70140000 0.29800000 0.71160000 1\n As As3 1 0.29800000 0.29860000 0.28840000 1\n As As4 1 0.00000000 0.00000000 0.00000000 1\n As As5 1 0.70200000 0.70140000 0.28840000 1\n Pb Pb6 1 0.50000000 0.00000000 0.00010000 1\n Pb Pb7 1 0.80190000 0.19820000 0.32583000 1\n Pb Pb8 1 0.19810000 0.80180000 0.32583000 1\n Pb Pb9 1 0.00000000 0.50000000 0.99990000 1\n Pb Pb10 1 0.19820000 0.19810000 0.67417000 1\n Pb Pb11 1 0.80180000 0.80190000 0.67417000 1\n O O12 1 0.43340000 0.79940000 0.83840000 1\n O O13 1 0.55080000 0.67290000 0.42100000 1\n O O14 1 0.13420000 0.14850000 0.90770000 1\n O O15 1 0.79940000 0.56660000 0.16160000 1\n O O16 1 0.16290000 0.50540000 0.73870000 1\n O O17 1 0.86260000 0.13830000 0.65360000 1\n O O18 1 0.86580000 0.85150000 0.90770000 1\n O O19 1 0.85150000 0.13420000 0.09230000 1\n O O20 1 0.50540000 0.83710000 0.26130000 1\n O O21 1 0.56660000 0.20060000 0.83840000 1\n O O22 1 0.67290000 0.44920000 0.57900000 1\n O O23 1 0.32710000 0.55080000 0.57900000 1\n O O24 1 0.86170000 0.86260000 0.34640000 1\n O O25 1 0.83710000 0.49460000 0.73870000 1\n O O26 1 0.49460000 0.16290000 0.26130000 1\n O O27 1 0.13740000 0.86170000 0.65360000 1\n O O28 1 0.13830000 0.13740000 0.34640000 1\n O O29 1 0.44920000 0.32710000 0.42100000 1\n O O30 1 0.20060000 0.43340000 0.16160000 1\n O O31 1 0.14850000 0.86580000 0.09230000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 5, 4 ], "pseudopotential_md5": [ "a56ac0da7a5d90a8a4b533ffd7c59980", "b7c975bd6799af77a50e149053ff0ea6", "f3e4d22595fe0a0fe89ff4a376f9cf5c", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 5.928861489989668, 0, 0 ], [ 0, 5.928861489989668, 0 ], [ 0, 0, 7.019664466771998 ] ], "dte": [ [ [ 0, 0, 25.039769967283082 ], [ 0, 0, 88.48563481448826 ], [ 25.039769967283082, 88.4856348144883, 0 ] ], [ [ 0, 0, 88.48563481448826 ], [ 0, 0, -25.039769967283082 ], [ 88.4856348144883, -25.039769967283082, 0 ] ], [ [ 25.039769967283082, 88.4856348144883, 0 ], [ 88.4856348144883, -25.039769967283082, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 33, "MP_id": "mp-29305", "formula": "Re2PbO8", "crystal_system": "trigonal", "point_group": "3m", "space_group": "P31m", "space_group_number": 157, "input_params": { "structure": "# generated using pymatgen\ndata_Re2PbO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.27600000\n_cell_length_b 11.27600000\n_cell_length_c 4.59300000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re2PbO8\n_chemical_formula_sum 'Re6 Pb3 O24'\n_cell_volume 505.75153715\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.38050000 0.00000000 0.98290000 1\n Re Re1 1 0.00000000 0.38050000 0.98290000 1\n Re Re2 1 0.61950000 0.61950000 0.98290000 1\n Re Re3 1 0.28720000 0.28720000 0.48280000 1\n Re Re4 1 0.00000000 0.71280000 0.48280000 1\n Re Re5 1 0.71280000 0.00000000 0.48280000 1\n Pb Pb6 1 0.00000000 0.00000000 0.00000000 1\n Pb Pb7 1 0.33333333 0.66666667 0.47080000 1\n Pb Pb8 1 0.66666667 0.33333333 0.47080000 1\n O O9 1 0.60530000 0.60530000 0.60660000 1\n O O10 1 0.00000000 0.39470000 0.60660000 1\n O O11 1 0.39470000 0.00000000 0.60660000 1\n O O12 1 0.14960000 0.14960000 0.60650000 1\n O O13 1 0.00000000 0.85040000 0.60650000 1\n O O14 1 0.85040000 0.00000000 0.60650000 1\n O O15 1 0.28530000 0.44070000 0.61090000 1\n O O16 1 0.55930000 0.84460000 0.61090000 1\n O O17 1 0.15540000 0.71470000 0.61090000 1\n O O18 1 0.22680000 0.00000000 0.11880000 1\n O O19 1 0.00000000 0.22680000 0.11880000 1\n O O20 1 0.77320000 0.77320000 0.11880000 1\n O O21 1 0.52190000 0.14000000 0.08930000 1\n O O22 1 0.86000000 0.38190000 0.08930000 1\n O O23 1 0.61810000 0.47810000 0.08930000 1\n O O24 1 0.14000000 0.52190000 0.08930000 1\n O O25 1 0.38190000 0.86000000 0.08930000 1\n O O26 1 0.47810000 0.61810000 0.08930000 1\n O O27 1 0.72740000 0.00000000 0.12150000 1\n O O28 1 0.00000000 0.72740000 0.12150000 1\n O O29 1 0.27260000 0.27260000 0.12150000 1\n O O30 1 0.71470000 0.15540000 0.61090000 1\n O O31 1 0.84460000 0.55930000 0.61090000 1\n O O32 1 0.44070000 0.28530000 0.61090000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 3, 3, 8 ], "pseudopotential_md5": [ "666b5941b7e39b8dd133bdd15a7807ce", "f3e4d22595fe0a0fe89ff4a376f9cf5c", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.306120577196561, -8.957924569789062e-12, -1.4514253981709528e-31 ], [ -8.958167541095463e-12, 4.306120577214147, 2.513942533022866e-31 ], [ 0, 0, 3.6796458233352363 ] ], "dte": [ [ [ -4.3777836190807604e-16, -2.3831544039901917, 0.75436659014533 ], [ -2.3831544039901917, -1.2913190473246797e-11, 1.6868517959143814e-11 ], [ 0.75436659014533, 1.6868529086870475e-11, 0 ] ], [ [ -2.3831544039901917, -1.291322499113426e-11, 1.6868517781454843e-11 ], [ -1.2913530249804114e-11, 2.383154403977517, 0.7543665901584358 ], [ 1.6868441466787384e-11, 0.7543665901584359, 0 ] ], [ [ 0.75436659014533, 1.6868529086870475e-11, 0 ], [ 1.6868482462560612e-11, 0.7543665901584359, 0 ], [ 0, 0, -2.961500249746962 ] ] ] } },{ "nsites": 32, "MP_id": "mp-29839", "formula": "Bi2SeO5", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Aem2", "space_group_number": 39, "input_params": { "structure": "# generated using pymatgen\ndata_Bi2SeO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.48700000\n_cell_length_b 8.57284528\n_cell_length_c 11.42500000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 108.66426175\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi2SeO5\n_chemical_formula_sum 'Bi8 Se4 O20'\n_cell_volume 509.15985495\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.72010000 0.50000000 0.37888000 1\n Bi Bi1 1 0.22010000 0.50000000 0.62112000 1\n Bi Bi2 1 0.25594000 0.50000000 0.12332000 1\n Bi Bi3 1 0.75594000 0.50000000 0.87668000 1\n Bi Bi4 1 0.92359000 0.82914000 0.61062000 1\n Bi Bi5 1 0.09445000 0.17086000 0.38938000 1\n Bi Bi6 1 0.42359000 0.82914000 0.38938000 1\n Bi Bi7 1 0.59445000 0.17086000 0.61062000 1\n O O8 1 0.56800000 0.69000000 0.80460000 1\n O O9 1 0.87800000 0.31000000 0.19540000 1\n O O10 1 0.06800000 0.69000000 0.19540000 1\n O O11 1 0.37800000 0.31000000 0.80460000 1\n O O12 1 0.11910000 0.67620000 0.51230000 1\n O O13 1 0.44290000 0.32380000 0.48770000 1\n O O14 1 0.61910000 0.67620000 0.48770000 1\n O O15 1 0.94290000 0.32380000 0.51230000 1\n O O16 1 0.35700000 0.50000000 0.29730000 1\n O O17 1 0.85700000 0.50000000 0.70270000 1\n O O18 1 0.15530000 0.70260000 0.91910000 1\n O O19 1 0.45270000 0.29740000 0.08090000 1\n O O20 1 0.94650000 0.11300000 0.73120000 1\n O O21 1 0.83350000 0.88700000 0.26880000 1\n O O22 1 0.44650000 0.11300000 0.26880000 1\n O O23 1 0.33350000 0.88700000 0.73120000 1\n O O24 1 0.71900000 0.00000000 0.50000000 1\n O O25 1 0.21900000 0.00000000 0.50000000 1\n O O26 1 0.95270000 0.29740000 0.91910000 1\n O O27 1 0.65530000 0.70260000 0.08090000 1\n Se Se28 1 0.42904000 0.82668000 0.85816000 1\n Se Se29 1 0.60236000 0.17332000 0.14184000 1\n Se Se30 1 0.92904000 0.82668000 0.14184000 1\n Se Se31 1 0.10236000 0.17332000 0.85816000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 4, 3 ], "pseudopotential_md5": [ "5205ca6ceb0b9f71438cc255d5469edc", "6a67bb186574a0a5520a65058db4c223", "fa0729850e676065240795e36d739da6" ] }, "dte_output": { "eps_inf": [ [ 4.766837540316305, 0, 0 ], [ 0, 5.085911241787785, 0 ], [ 0, -2.25430785150601e-16, 5.4172313690203024 ] ], "dte": [ [ [ 0, 0, -0.647750195024165 ], [ 0, 0, 0 ], [ -0.647750195024165, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 1.6957439418030162 ], [ 0, 1.6957439418030162, 0.018103998567205744 ] ], [ [ -0.6477501950241651, 0, 0 ], [ 0, 1.6957439418030162, 0.01810399856720629 ], [ 0, 0.018103998567206216, 0.3574030846814644 ] ] ] } },{ "nsites": 32, "MP_id": "mp-639714", "formula": "TlVTeO5", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pna2_1", "space_group_number": 33, "input_params": { "structure": "# generated using pymatgen\ndata_TlVTeO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.38761737\n_cell_length_b 8.80467913\n_cell_length_c 7.93323979\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlVTeO5\n_chemical_formula_sum 'Tl4 V4 Te4 O20'\n_cell_volume 516.02234588\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.97668352 0.10821881 0.90197334 1\n Tl Tl1 1 0.47668352 0.39178119 0.90197334 1\n Tl Tl2 1 0.52331648 0.60821881 0.40197334 1\n Tl Tl3 1 0.02331648 0.89178119 0.40197334 1\n V V4 1 0.27681452 0.75770778 0.78586239 1\n V V5 1 0.22318548 0.25770778 0.28586239 1\n V V6 1 0.77681452 0.74229222 0.78586239 1\n V V7 1 0.72318548 0.24229222 0.28586239 1\n Te Te8 1 0.97677728 0.53260592 0.09761382 1\n Te Te9 1 0.02322272 0.46739408 0.59761382 1\n Te Te10 1 0.52322272 0.03260592 0.59761382 1\n Te Te11 1 0.47677728 0.96739408 0.09761382 1\n O O12 1 0.93493876 0.17539118 0.25963458 1\n O O13 1 0.12774336 0.36467203 0.05096953 1\n O O14 1 0.06506124 0.82460882 0.75963458 1\n O O15 1 0.87225664 0.63532797 0.55096953 1\n O O16 1 0.27508060 0.68200903 0.98092239 1\n O O17 1 0.56506124 0.67539118 0.75963458 1\n O O18 1 0.89856907 0.55085465 0.85956987 1\n O O19 1 0.22491940 0.18200903 0.48092239 1\n O O20 1 0.43493876 0.32460882 0.25963458 1\n O O21 1 0.60143093 0.05085465 0.35956987 1\n O O22 1 0.25458873 0.07822750 0.15045408 1\n O O23 1 0.37225664 0.86467203 0.55096953 1\n O O24 1 0.74541127 0.92177250 0.65045408 1\n O O25 1 0.39856907 0.94914535 0.85956987 1\n O O26 1 0.75458873 0.42177250 0.15045408 1\n O O27 1 0.72491940 0.31799097 0.48092239 1\n O O28 1 0.62774336 0.13532797 0.05096953 1\n O O29 1 0.77508060 0.81799097 0.98092239 1\n O O30 1 0.24541127 0.57822750 0.65045408 1\n O O31 1 0.10143093 0.44914535 0.35956987 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 4, 5 ], "pseudopotential_md5": [ "01930a1b5dccb652cca2e6c108cc28c3", "60d5c9d44949638b2e1ea75987df6626", "9bb5366eae1a3c4e0525d0dc9941a6c5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 5.387514884758851, 0, 0 ], [ 0, 5.290776115591155, 0 ], [ 0, 0, 5.668043840187232 ] ], "dte": [ [ [ 0, 0, 1.3209118551606065 ], [ 0, 0, 0 ], [ 1.3209118551606065, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -6.848911866952022 ], [ 0, -6.848911866952022, 0 ] ], [ [ 1.3209118551606063, 0, 0 ], [ 0, -6.848911866952022, 0 ], [ 0, 0, -6.257853887791244 ] ] ] } },{ "nsites": 32, "MP_id": "mp-28456", "formula": "Sn15Os3O14", "crystal_system": "monoclinic", "point_group": "m", "space_group": "Cm", "space_group_number": 8, "input_params": { "structure": "# generated using pymatgen\ndata_Sn15Os3O14\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.09000000\n_cell_length_b 7.14148621\n_cell_length_c 12.93900000\n_cell_angle_alpha 105.98033478\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.76179840\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn15Os3O14\n_chemical_formula_sum 'Sn15 Os3 O14'\n_cell_volume 539.36846449\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O0 1 0.77440000 0.54880000 0.74930000 1\n O O1 1 0.76370000 0.02140000 0.18410000 1\n O O2 1 0.25770000 0.02140000 0.18410000 1\n O O3 1 0.02180000 0.59900000 0.59410000 1\n O O4 1 0.57720000 0.59900000 0.59410000 1\n O O5 1 0.65230000 0.30460000 0.36650000 1\n O O6 1 0.57610000 0.15220000 0.58940000 1\n O O7 1 0.37740000 0.75480000 0.05700000 1\n O O8 1 0.87640000 0.75280000 0.47190000 1\n O O9 1 0.04060000 0.08120000 0.00920000 1\n O O10 1 0.30240000 0.18020000 0.46630000 1\n O O11 1 0.87780000 0.18020000 0.46630000 1\n O O12 1 0.18300000 0.83100000 0.88560000 1\n O O13 1 0.64800000 0.83100000 0.88560000 1\n Os Os14 1 0.71141000 0.42282000 0.03493000 1\n Os Os15 1 0.11599000 0.23198000 0.76797000 1\n Os Os16 1 0.30209000 0.60418000 0.30651000 1\n Sn Sn17 1 0.32878000 0.18214000 0.91081000 1\n Sn Sn18 1 0.42401000 0.32914000 0.65354000 1\n Sn Sn19 1 0.90513000 0.32914000 0.65354000 1\n Sn Sn20 1 0.98546000 0.97092000 0.38073000 1\n Sn Sn21 1 0.09094000 0.66222000 0.16245000 1\n Sn Sn22 1 0.57128000 0.66222000 0.16245000 1\n Sn Sn23 1 0.84992000 0.69984000 0.92008000 1\n Sn Sn24 1 0.55738000 0.11476000 0.12773000 1\n Sn Sn25 1 0.90529000 0.81058000 0.65936000 1\n Sn Sn26 1 0.99632000 0.50740000 0.42596000 1\n Sn Sn27 1 0.51108000 0.50740000 0.42596000 1\n Sn Sn28 1 0.51305000 0.02610000 0.42070000 1\n Sn Sn29 1 0.09696000 0.19392000 0.17778000 1\n Sn Sn30 1 0.85336000 0.18214000 0.91081000 1\n Sn Sn31 1 0.32146000 0.64292000 0.88872000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 6, 3 ], "pseudopotential_md5": [ "6a67bb186574a0a5520a65058db4c223", "0d57c3d7e6533f44a3f13af5191cf6a8", "f84a115f23f9b72bbf9f1e82f94244d9" ] }, "dte_output": { "eps_inf": [ [ 7.678048918178146, 2.8395064077813004e-11, -0.074629493724749 ], [ 2.8395360485795875e-11, 8.347681790895082, 9.39928380845416e-12 ], [ -0.0746294937247498, 9.3993701710815e-12, 7.808946901038664 ] ], "dte": [ [ [ -5.055629949116305, 0.000983822801407277, -3.546131045861313 ], [ 0.0009838228014090486, 1.9550979881900385, 0.0007715493777560607 ], [ -3.5461310458613133, 0.0007715493777562755, 2.7156493045869214 ] ], [ [ 0.0009838228014078538, 1.9550979881900385, 0.0007715493777565768 ], [ 1.9550979881900379, -0.005907090936371848, -6.261085036723696 ], [ 0.0007715493777560045, -6.261085036723693, -0.0014440349492960789 ] ], [ [ -3.5461310458613142, 0.0007715493777562755, 2.7156493045869197 ], [ 0.0007715493777556392, -6.261085036723693, -0.0014440349492957393 ], [ 2.7156493045869206, -0.0014440349492958666, -12.126925354453023 ] ] ] } },{ "nsites": 36, "MP_id": "mp-23996", "formula": "BeH8SO8", "crystal_system": "tetragonal", "point_group": "-42m", "space_group": "I-4c2", "space_group_number": 120, "input_params": { "structure": "# generated using pymatgen\ndata_BeH8SO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.79633298\n_cell_length_b 7.79633298\n_cell_length_c 7.79633298\n_cell_angle_alpha 93.21543450\n_cell_angle_beta 118.16125969\n_cell_angle_gamma 118.16125969\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeH8SO8\n_chemical_formula_sum 'Be2 H16 S2 O16'\n_cell_volume 343.81312283\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.50000000 0.25000000 0.75000000 1\n Be Be1 1 0.50000000 0.75000000 0.25000000 1\n H H2 1 0.59130000 0.08105000 0.23847000 1\n H H3 1 0.77153000 0.40960000 0.09861000 1\n H H4 1 0.40870000 0.64717000 0.48975000 1\n H H5 1 0.15742000 0.51025000 0.91895000 1\n H H6 1 0.84258000 0.76153000 0.35283000 1\n H H7 1 0.15742000 0.14717000 0.73847000 1\n H H8 1 0.59130000 0.01025000 0.85283000 1\n H H9 1 0.40870000 0.26153000 0.41895000 1\n H H10 1 0.84258000 0.58105000 0.98975000 1\n H H11 1 0.31099000 0.90960000 0.13807000 1\n H H12 1 0.68901000 0.82708000 0.59861000 1\n H H13 1 0.22847000 0.40139000 0.09040000 1\n H H14 1 0.77153000 0.86193000 0.17292000 1\n H H15 1 0.22847000 0.32708000 0.63807000 1\n H H16 1 0.31099000 0.90139000 0.67292000 1\n H H17 1 0.68901000 0.36193000 0.59040000 1\n O O18 1 0.95871000 0.45190000 0.66299000 1\n O O19 1 0.46684000 0.93260000 0.19148000 1\n O O20 1 0.74112000 0.80852000 0.27536000 1\n O O21 1 0.25888000 0.22464000 0.69148000 1\n O O22 1 0.46684000 0.03424000 0.77536000 1\n O O23 1 0.53316000 0.30852000 0.56740000 1\n O O24 1 0.74112000 0.43260000 0.96576000 1\n O O25 1 0.78891000 0.33701000 0.29572000 1\n O O26 1 0.21109000 0.50681000 0.54810000 1\n O O27 1 0.53316000 0.72464000 0.46576000 1\n O O28 1 0.04129000 0.70428000 0.49319000 1\n O O29 1 0.95871000 0.00681000 0.79572000 1\n O O30 1 0.78891000 0.95190000 0.99319000 1\n O O31 1 0.21109000 0.20428000 0.16299000 1\n O O32 1 0.04129000 0.83701000 0.04810000 1\n O O33 1 0.25888000 0.53424000 0.06740000 1\n S S34 1 0.00000000 0.00000000 0.00000000 1\n S S35 1 0.00000000 0.50000000 0.50000000 1\n", "ecut": 44, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 3, 3, 3 ], "pseudopotential_md5": [ "71eb38186aae5de00092c739eca2551f", "0fc3e6344aabf33cd3c7209e54d0eebd", "6a67bb186574a0a5520a65058db4c223", "d04d977d2ded0820968bcc89f46eb36a" ] }, "dte_output": { "eps_inf": [ [ 2.222011830282467, 4.440892098500626e-16, 4.440892098500626e-16 ], [ -2.220446049250313e-16, 2.222011830282467, -2.220446049250313e-16 ], [ 7.771561172376096e-16, 7.771561172376096e-16, 2.103244651486781 ] ], "dte": [ [ [ 5.675476646313021e-19, 2.3875238094638126e-12, -5.551115123125783e-17 ], [ 2.3875238094638126e-12, -1.3405796232391022e-12, 0.23855111130937995 ], [ 2.7755575615628914e-17, 0.2385511113093798, 1.1981967450399028e-12 ] ], [ [ 2.3875021101083414e-12, -1.3405889781157235e-12, 0.2385511113093799 ], [ -1.3405889781157235e-12, 5.714970958849549e-12, 1.8783724575754945e-12 ], [ 0.23855111130937984, 1.878483479877957e-12, 2.9739791599167094e-12 ] ], [ [ -1.3877787807814457e-17, 0.23855111130937978, 1.198196128323022e-12 ], [ 0.23855111130937978, 1.8784279687267258e-12, 2.9740642151819364e-12 ], [ 1.1981724223273856e-12, 2.9739688520861316e-12, -5.036529755968161e-12 ] ] ] } },{ "nsites": 35, "MP_id": "mp-17677", "formula": "Nb9PO25", "crystal_system": "tetragonal", "point_group": "-4", "space_group": "I-4", "space_group_number": 82, "input_params": { "structure": "# generated using pymatgen\ndata_Nb9PO25\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82800000\n_cell_length_b 11.19568649\n_cell_length_c 11.19568649\n_cell_angle_alpha 88.32518481\n_cell_angle_beta 80.15643548\n_cell_angle_gamma 80.15643548\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb9PO25\n_chemical_formula_sum 'Nb9 P1 O25'\n_cell_volume 465.79103967\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.88580000 0.44520000 0.78320000 1\n Nb Nb1 1 0.11420000 0.55480000 0.21680000 1\n Nb Nb2 1 0.66900000 0.21680000 0.44520000 1\n Nb Nb3 1 0.10940000 0.10940000 0.67180000 1\n Nb Nb4 1 0.78120000 0.32820000 0.10940000 1\n Nb Nb5 1 0.21880000 0.67180000 0.89060000 1\n Nb Nb6 1 0.89060000 0.89060000 0.32820000 1\n Nb Nb7 1 0.00000000 0.00000000 0.00000000 1\n Nb Nb8 1 0.33100000 0.78320000 0.55480000 1\n O O9 1 0.35360000 0.50030000 0.79250000 1\n O O10 1 0.14610000 0.20750000 0.50030000 1\n O O11 1 0.85390000 0.79250000 0.49970000 1\n O O12 1 0.64640000 0.49970000 0.20750000 1\n O O13 1 0.45310000 0.61910000 0.47470000 1\n O O14 1 0.92780000 0.52530000 0.61910000 1\n O O15 1 0.07220000 0.47470000 0.38090000 1\n O O16 1 0.54690000 0.38090000 0.52530000 1\n O O17 1 0.27290000 0.74460000 0.70960000 1\n O O18 1 0.98250000 0.29040000 0.74460000 1\n O O19 1 0.50000000 0.00000000 0.00000000 1\n O O20 1 0.60830000 0.14290000 0.64050000 1\n O O21 1 0.24880000 0.35950000 0.14290000 1\n O O22 1 0.75120000 0.64050000 0.85710000 1\n O O23 1 0.39170000 0.85710000 0.35950000 1\n O O24 1 0.94790000 0.94000000 0.16420000 1\n O O25 1 0.11210000 0.83580000 0.94000000 1\n O O26 1 0.88790000 0.16420000 0.06000000 1\n O O27 1 0.05210000 0.06000000 0.83580000 1\n O O28 1 0.77880000 0.04570000 0.39670000 1\n O O29 1 0.17550000 0.60330000 0.04570000 1\n O O30 1 0.82450000 0.39670000 0.95430000 1\n O O31 1 0.22120000 0.95430000 0.60330000 1\n O O32 1 0.72710000 0.25540000 0.29040000 1\n O O33 1 0.01750000 0.70960000 0.25540000 1\n P P34 1 0.25000000 0.50000000 0.50000000 1\n", "ecut": 44, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 6, 2, 2 ], "pseudopotential_md5": [ "25c7cdfeba6cdcb245218a1c435aa626", "6a67bb186574a0a5520a65058db4c223", "8f0c7b8a958a80a8fb54c5edbccaafb8" ] }, "dte_output": { "eps_inf": [ [ 5.535901859609076, -1.3322676295501878e-15, 1.5386913965187432e-11 ], [ -1.3322676295501878e-15, 5.535901859609076, -1.1102230246251565e-16 ], [ 1.5386733555959524e-11, -1.082467449145237e-16, 5.6324700637073475 ] ], "dte": [ [ [ 0, 0, -0.11253435981353174 ], [ 0, 0, -0.6293164238325802 ], [ -0.11253435981353178, -0.6293164238325802, -0.001308833193371552 ] ], [ [ 0, 0, -0.6293164238325802 ], [ 0, 0, 0.11313572600069664 ], [ -0.6293164238325802, 0.11313572600069655, -0.018252583648229886 ] ], [ [ -0.1125343598135318, -0.62931642383258, -0.0013088331933715587 ], [ -0.62931642383258, 0.11313572600069648, -0.018252583648229886 ], [ -0.001308833193371538, -0.018252583648229875, 0.00041800951278300475 ] ] ] } },{ "nsites": 35, "MP_id": "mp-770481", "formula": "Ta9PO25", "crystal_system": "tetragonal", "point_group": "-4", "space_group": "I-4", "space_group_number": 82, "input_params": { "structure": "# generated using pymatgen\ndata_Ta9PO25\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89718100\n_cell_length_b 11.30374346\n_cell_length_c 11.30374346\n_cell_angle_alpha 88.29712352\n_cell_angle_beta 80.07351032\n_cell_angle_gamma 80.07351032\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta9PO25\n_chemical_formula_sum 'Ta9 P1 O25'\n_cell_volume 483.16319119\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O0 1 0.50000000 0.00000000 0.00000000 1\n O O1 1 0.05389200 0.06518900 0.83176800 1\n O O2 1 0.82708000 0.39326400 0.95537800 1\n O O3 1 0.61172400 0.14055300 0.63327000 1\n O O4 1 0.98670200 0.29009500 0.72879100 1\n O O5 1 0.77965600 0.04462200 0.39326400 1\n O O6 1 0.35653200 0.48972600 0.80191900 1\n O O7 1 0.15374200 0.19808100 0.48972600 1\n O O8 1 0.75500600 0.63327000 0.85944700 1\n O O9 1 0.51985500 0.38368300 0.51188400 1\n O O10 1 0.96826100 0.51188400 0.61631700 1\n O O11 1 0.11434000 0.83176800 0.93481100 1\n O O12 1 0.72320300 0.27120900 0.29009500 1\n O O13 1 0.28450700 0.72879100 0.70990500 1\n O O14 1 0.88091900 0.16823200 0.06518900 1\n O O15 1 0.09646200 0.48811600 0.38368300 1\n O O16 1 0.41542200 0.61631700 0.48811600 1\n O O17 1 0.24772300 0.36673000 0.14055300 1\n O O18 1 0.84154900 0.80191900 0.51027400 1\n O O19 1 0.64817700 0.51027400 0.19808100 1\n O O20 1 0.21754200 0.95537800 0.60673600 1\n O O21 1 0.00558800 0.70990500 0.27120900 1\n O O22 1 0.38554700 0.85944700 0.36673000 1\n O O23 1 0.17572200 0.60673600 0.04462200 1\n O O24 1 0.95084900 0.93481100 0.16823200 1\n P P25 1 0.25000000 0.50000000 0.50000000 1\n Ta Ta26 1 0.00000000 0.00000000 0.00000000 1\n Ta Ta27 1 0.10490200 0.11560900 0.67318200 1\n Ta Ta28 1 0.87980700 0.44457000 0.78826900 1\n Ta Ta29 1 0.67562300 0.21173100 0.44457000 1\n Ta Ta30 1 0.22191600 0.67318200 0.88439100 1\n Ta Ta31 1 0.77948900 0.32681800 0.11560900 1\n Ta Ta32 1 0.33192400 0.78826900 0.55543000 1\n Ta Ta33 1 0.11264600 0.55543000 0.21173100 1\n Ta Ta34 1 0.89369300 0.88439100 0.32681800 1\n", "ecut": 44, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 6, 2, 2 ], "pseudopotential_md5": [ "6a67bb186574a0a5520a65058db4c223", "8f0c7b8a958a80a8fb54c5edbccaafb8", "61ae21bc5ac1cb7e98efd27bc088f0ac" ] }, "dte_output": { "eps_inf": [ [ 5.055997158310843, 8.881784197001252e-16, 1.3630430117927972e-11 ], [ 8.881784197001252e-16, 5.055997158310841, -1.1102230246251565e-16 ], [ 1.3630237288586756e-11, -2.8086023916045907e-18, 4.826490463453606 ] ], "dte": [ [ [ 0, 0, 0.5246891827362979 ], [ 0, 0, 0.28491642395613315 ], [ 0.5246891827362979, 0.28491642395613315, 0.00279619474409108 ] ], [ [ 0, 0, 0.28491642395613315 ], [ 0, 0, -0.5254124608825008 ], [ 0.28491642395613315, -0.525412460882501, -0.0041528670106541704 ] ], [ [ 0.5246891827362979, 0.28491642395613315, 0.002796194744091118 ], [ 0.28491642395613315, -0.525412460882501, -0.004152867010654155 ], [ 0.002796194744091173, -0.004152867010654135, 0.0001093915863213826 ] ] ] } },{ "nsites": 36, "MP_id": "mp-23064", "formula": "Bi2MoO6", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pca2_1", "space_group_number": 29, "input_params": { "structure": "# generated using pymatgen\ndata_Bi2MoO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.48220000\n_cell_length_b 16.19860000\n_cell_length_c 5.50910000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi2MoO6\n_chemical_formula_sum 'Bi8 Mo4 O24'\n_cell_volume 489.22992314\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.47337974 0.42397767 0.51309630 1\n Bi Bi1 1 0.97337973 0.57602232 0.51309630 1\n Bi Bi2 1 0.02662027 0.42397767 0.01309630 1\n Bi Bi3 1 0.52662027 0.57602232 0.01309630 1\n Bi Bi4 1 0.97281509 0.07585667 0.03990158 1\n Bi Bi5 1 0.02718491 0.92414332 0.53990158 1\n Bi Bi6 1 0.52718491 0.07585667 0.53990158 1\n Bi Bi7 1 0.47281509 0.92414332 0.03990158 1\n Mo Mo8 1 0.49016393 0.25018904 0.99607192 1\n Mo Mo9 1 0.50983608 0.74981096 0.49607192 1\n Mo Mo10 1 0.00983607 0.25018904 0.49607192 1\n Mo Mo11 1 0.99016392 0.74981096 0.99607192 1\n O O12 1 0.89811580 0.14789431 0.41099260 1\n O O13 1 0.10188419 0.85210568 0.91099260 1\n O O14 1 0.60188420 0.14789431 0.91099260 1\n O O15 1 0.39811580 0.85210568 0.41099260 1\n O O16 1 0.27626337 0.22122184 0.64418556 1\n O O17 1 0.72373663 0.77877816 0.14418556 1\n O O18 1 0.22373662 0.22122184 0.14418556 1\n O O19 1 0.77626337 0.77877816 0.64418556 1\n O O20 1 0.81985394 0.27832641 0.73336297 1\n O O21 1 0.18014606 0.72167359 0.23336297 1\n O O22 1 0.68014606 0.27832641 0.23336297 1\n O O23 1 0.31985393 0.72167359 0.73336297 1\n O O24 1 0.91116918 0.64652155 0.88395747 1\n O O25 1 0.08883081 0.35347844 0.38395747 1\n O O26 1 0.58883082 0.64652155 0.38395747 1\n O O27 1 0.41116918 0.35347844 0.88395747 1\n O O28 1 0.73807552 0.49782528 0.73081519 1\n O O29 1 0.26192448 0.50217473 0.23081519 1\n O O30 1 0.25976249 0.00309650 0.75921731 1\n O O31 1 0.23807551 0.50217473 0.73081519 1\n O O32 1 0.75976250 0.99690349 0.75921731 1\n O O33 1 0.24023750 0.00309650 0.25921731 1\n O O34 1 0.74023750 0.99690349 0.25921731 1\n O O35 1 0.76192448 0.49782528 0.23081519 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 2, 6 ], "pseudopotential_md5": [ "5205ca6ceb0b9f71438cc255d5469edc", "5383905d77ffde1151c08672d395cd8b", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 6.2530496541348, 0, 0 ], [ 0, 6.51753345568099, 0 ], [ 0, 0, 5.91286062810906 ] ], "dte": [ [ [ 0, 0, -4.444245764269322 ], [ 0, 0, 0 ], [ -4.444245764269322, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -8.222482950286544 ], [ 0, -8.222482950286519, 0 ] ], [ [ -4.444245764269322, 0, 0 ], [ 0, -8.222482950286519, 0 ], [ 0, 0, -7.1996872495920705 ] ] ] } },{ "nsites": 36, "MP_id": "mp-3660", "formula": "LiB3O5", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pna2_1", "space_group_number": 33, "input_params": { "structure": "# generated using pymatgen\ndata_LiB3O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.44400000\n_cell_length_b 7.37800000\n_cell_length_c 5.14600000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiB3O5\n_chemical_formula_sum 'Li4 B12 O20'\n_cell_volume 320.59493547\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.41196000 0.43311000 0.00000000 1\n Li Li1 1 0.58804000 0.56689000 0.50000000 1\n Li Li2 1 0.91196000 0.06689000 0.00000000 1\n Li Li3 1 0.08804000 0.93311000 0.50000000 1\n B B4 1 0.50983000 0.16455000 0.64750000 1\n B B5 1 0.49017000 0.83545000 0.14750000 1\n B B6 1 0.00983000 0.33545000 0.64750000 1\n B B7 1 0.99017000 0.66455000 0.14750000 1\n B B8 1 0.69434000 0.94312000 0.45110000 1\n B B9 1 0.30566000 0.05688000 0.95110000 1\n B B10 1 0.19434000 0.55688000 0.45110000 1\n B B11 1 0.80566000 0.44312000 0.95110000 1\n B B12 1 0.65725000 0.24863000 0.26790000 1\n B B13 1 0.34275000 0.75137000 0.76790000 1\n B B14 1 0.15725000 0.25137000 0.26790000 1\n B B15 1 0.84275000 0.74863000 0.76790000 1\n O O16 1 0.58671000 0.00441000 0.65500000 1\n O O17 1 0.41329000 0.99559000 0.15500000 1\n O O18 1 0.08671000 0.49559000 0.65500000 1\n O O19 1 0.91329000 0.50441000 0.15500000 1\n O O20 1 0.38351000 0.20483000 0.80340000 1\n O O21 1 0.61649000 0.79517000 0.30340000 1\n O O22 1 0.88351000 0.29517000 0.80340000 1\n O O23 1 0.11649000 0.70483000 0.30340000 1\n O O24 1 0.55827000 0.29792000 0.47210000 1\n O O25 1 0.44173000 0.70208000 0.97210000 1\n O O26 1 0.05827000 0.20208000 0.47210000 1\n O O27 1 0.94173000 0.79792000 0.97210000 1\n O O28 1 0.73880000 0.09024000 0.26680000 1\n O O29 1 0.26120000 0.90976000 0.76680000 1\n O O30 1 0.23880000 0.40976000 0.26680000 1\n O O31 1 0.76120000 0.59024000 0.76680000 1\n O O32 1 0.66116000 0.37506000 0.07320000 1\n O O33 1 0.33884000 0.62494000 0.57320000 1\n O O34 1 0.16116000 0.12494000 0.07320000 1\n O O35 1 0.83884000 0.87506000 0.57320000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 4, 4, 6 ], "pseudopotential_md5": [ "95920038c34b571d4602d3c8edc376fd", "a56ac0da7a5d90a8a4b533ffd7c59980", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.5981353308483377, 0, 0 ], [ 0, 2.753055560694566, 0 ], [ 0, 0, 2.6999722115977147 ] ], "dte": [ [ [ 0, 0, 0.8823663819002097 ], [ 0, 0, 0 ], [ 0.8823663819002097, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -1.0947967153838158 ], [ 0, -1.0947967153838158, 0 ] ], [ [ 0.8823663819002101, 0, 0 ], [ 0, -1.0947967153838156, 0 ], [ 0, 0, 0.11876462716614129 ] ] ] } },{ "nsites": 34, "MP_id": "mp-707304", "formula": "Be4Si2H2O9", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Cmc2_1", "space_group_number": 36, "input_params": { "structure": "# generated using pymatgen\ndata_Be4Si2H2O9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56500000\n_cell_length_b 8.71600000\n_cell_length_c 8.78469807\n_cell_angle_alpha 119.74164537\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be4Si2H2O9\n_chemical_formula_sum 'Be8 Si4 H4 O18'\n_cell_volume 303.48708885\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.99350000 0.77500000 0.89520000 1\n Be Be1 1 0.99350000 0.12020000 0.89520000 1\n Be Be2 1 0.49350000 0.22500000 0.10480000 1\n Be Be3 1 0.49350000 0.87980000 0.10480000 1\n Be Be4 1 0.99610000 0.45370000 0.55960000 1\n Be Be5 1 0.99610000 0.10590000 0.55960000 1\n Be Be6 1 0.49610000 0.54630000 0.44040000 1\n Be Be7 1 0.49610000 0.89410000 0.44040000 1\n H H8 1 0.67800000 0.13600000 0.27200000 1\n H H9 1 0.17800000 0.86400000 0.72800000 1\n H H10 1 0.18300000 0.20100000 0.40200000 1\n H H11 1 0.68300000 0.79900000 0.59800000 1\n O O12 1 0.65160000 0.41370000 0.24880000 1\n O O13 1 0.65160000 0.83510000 0.24880000 1\n O O14 1 0.15160000 0.58630000 0.75120000 1\n O O15 1 0.15160000 0.16490000 0.75120000 1\n O O16 1 0.14550000 0.25300000 0.08620000 1\n O O17 1 0.14550000 0.83320000 0.08620000 1\n O O18 1 0.64550000 0.74700000 0.91380000 1\n O O19 1 0.64550000 0.16680000 0.91380000 1\n O O20 1 0.15030000 0.50220000 0.41840000 1\n O O21 1 0.15030000 0.91620000 0.41840000 1\n O O22 1 0.65030000 0.49780000 0.58160000 1\n O O23 1 0.65030000 0.08380000 0.58160000 1\n O O24 1 0.55960000 0.41550000 0.83100000 1\n O O25 1 0.05960000 0.58450000 0.16900000 1\n O O26 1 0.55380000 0.08730000 0.17460000 1\n O O27 1 0.05380000 0.91270000 0.82540000 1\n O O28 1 0.06380000 0.24500000 0.49000000 1\n O O29 1 0.56380000 0.75500000 0.51000000 1\n Si Si30 1 0.00000000 0.43950000 0.22860000 1\n Si Si31 1 0.00000000 0.78910000 0.22860000 1\n Si Si32 1 0.50000000 0.56050000 0.77140000 1\n Si Si33 1 0.50000000 0.21090000 0.77140000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 4, 4 ], "pseudopotential_md5": [ "71eb38186aae5de00092c739eca2551f", "0fc3e6344aabf33cd3c7209e54d0eebd", "6a67bb186574a0a5520a65058db4c223", "c43b6e679740ef26375b1564b7e28ec5" ] }, "dte_output": { "eps_inf": [ [ 2.630645163025818, 5.767073693584799e-12, 0 ], [ 5.766720434507988e-12, 2.6625464745021135, 0 ], [ 0, 0, 2.6977305317402833 ] ], "dte": [ [ [ 0, 0, 0.1591058753889558 ], [ 0, 0, 1.6831291488708964e-8 ], [ 0.1591058753889558, 1.6831291520502948e-8, 0 ] ], [ [ 0, 0, 1.683129149037081e-8 ], [ 0, 0, 0.404726126371602 ], [ 1.683129157341792e-8, 0.404726126371602, 0 ] ], [ [ 0.1591058753889558, 1.6831291482690394e-8, 0 ], [ 1.6831291573417926e-8, 0.4047261263716019, 0 ], [ 0, 0, 0.13419477646058622 ] ] ] } },{ "nsites": 36, "MP_id": "mp-16964", "formula": "SiO2", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Cmc2_1", "space_group_number": 36, "input_params": { "structure": "# generated using pymatgen\ndata_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.02400000\n_cell_length_b 11.09771807\n_cell_length_c 11.09771807\n_cell_angle_alpha 103.13836350\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si12 O24'\n_cell_volume 602.55608298\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O0 1 0.47560000 0.89330000 0.64990000 1\n O O1 1 0.97560000 0.10670000 0.35010000 1\n O O2 1 0.47560000 0.35010000 0.10670000 1\n O O3 1 0.97560000 0.64990000 0.89330000 1\n O O4 1 0.94230000 0.33550000 0.47730000 1\n O O5 1 0.44230000 0.66450000 0.52270000 1\n O O6 1 0.94230000 0.52270000 0.66450000 1\n O O7 1 0.44230000 0.47730000 0.33550000 1\n O O8 1 0.09010000 0.30690000 0.69310000 1\n O O9 1 0.59010000 0.69310000 0.30690000 1\n O O10 1 0.43730000 0.12930000 0.68350000 1\n O O11 1 0.93730000 0.87070000 0.31650000 1\n O O12 1 0.08900000 0.65270000 0.34730000 1\n O O13 1 0.58900000 0.34730000 0.65270000 1\n O O14 1 0.28960000 0.52950000 0.01350000 1\n O O15 1 0.78960000 0.47050000 0.98650000 1\n O O16 1 0.28960000 0.98650000 0.47050000 1\n O O17 1 0.78960000 0.01350000 0.52950000 1\n O O18 1 0.11580000 0.29080000 0.25000000 1\n O O19 1 0.61580000 0.70920000 0.75000000 1\n O O20 1 0.11580000 0.75000000 0.70920000 1\n O O21 1 0.61580000 0.25000000 0.29080000 1\n O O22 1 0.93730000 0.68350000 0.12930000 1\n O O23 1 0.43730000 0.31650000 0.87070000 1\n Si Si24 1 0.49470000 0.00521000 0.58279000 1\n Si Si25 1 0.99470000 0.99479000 0.41721000 1\n Si Si26 1 0.49470000 0.41721000 0.99479000 1\n Si Si27 1 0.99470000 0.58279000 0.00521000 1\n Si Si28 1 0.91400000 0.24612000 0.34260000 1\n Si Si29 1 0.41400000 0.75388000 0.65740000 1\n Si Si30 1 0.91400000 0.65740000 0.75388000 1\n Si Si31 1 0.41400000 0.34260000 0.24612000 1\n Si Si32 1 0.39000000 0.27501000 0.72499000 1\n Si Si33 1 0.89000000 0.72499000 0.27501000 1\n Si Si34 1 0.88950000 0.37833000 0.62167000 1\n Si Si35 1 0.38950000 0.62167000 0.37833000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 3, 3 ], "pseudopotential_md5": [ "6a67bb186574a0a5520a65058db4c223", "c43b6e679740ef26375b1564b7e28ec5" ] }, "dte_output": { "eps_inf": [ [ 2.0129600544711894, 0, 0 ], [ 0, 2.029807797254371, 0 ], [ 0, 0, 2.065717337178347 ] ], "dte": [ [ [ 0, 0, -0.012775588497008031 ], [ 0, 0, 1.601355519704698e-17 ], [ -0.012775588497008031, 0, 0 ] ], [ [ 0, 0, -6.00508319889262e-18 ], [ 0, 0, -0.17021719483524875 ], [ 0, -0.1702171948352486, 0 ] ], [ [ -0.012775588497008031, 0, 0 ], [ 0, -0.1702171948352486, 0 ], [ 0, 0, 0.12979502786031846 ] ] ] } },{ "nsites": 36, "MP_id": "mp-559872", "formula": "SiO2", "crystal_system": "tetragonal", "point_group": "422", "space_group": "P4_32_12", "space_group_number": 96, "input_params": { "structure": "# generated using pymatgen\ndata_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.45600000\n_cell_length_b 7.45600000\n_cell_length_c 8.60400000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si12 O24'\n_cell_volume 478.31301734\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.91000000 0.09000000 0.25000000 1\n Si Si1 1 0.38000000 0.82600000 0.99800000 1\n Si Si2 1 0.82600000 0.38000000 0.00200000 1\n Si Si3 1 0.12000000 0.32600000 0.75200000 1\n Si Si4 1 0.88000000 0.67400000 0.25200000 1\n Si Si5 1 0.59000000 0.59000000 0.50000000 1\n Si Si6 1 0.67400000 0.88000000 0.74800000 1\n Si Si7 1 0.41000000 0.41000000 0.00000000 1\n Si Si8 1 0.17400000 0.62000000 0.50200000 1\n Si Si9 1 0.32600000 0.12000000 0.24800000 1\n Si Si10 1 0.62000000 0.17400000 0.49800000 1\n Si Si11 1 0.09000000 0.91000000 0.75000000 1\n O O12 1 0.36800000 0.94500000 0.15000000 1\n O O13 1 0.38300000 0.62300000 0.45400000 1\n O O14 1 0.79700000 0.15600000 0.39300000 1\n O O15 1 0.88300000 0.87700000 0.79600000 1\n O O16 1 0.63200000 0.05500000 0.65000000 1\n O O17 1 0.87700000 0.88300000 0.20400000 1\n O O18 1 0.20300000 0.84400000 0.89300000 1\n O O19 1 0.94500000 0.36800000 0.85000000 1\n O O20 1 0.86800000 0.55500000 0.10000000 1\n O O21 1 0.05500000 0.63200000 0.35000000 1\n O O22 1 0.11700000 0.12300000 0.29600000 1\n O O23 1 0.29700000 0.34400000 0.85700000 1\n O O24 1 0.13200000 0.44500000 0.60000000 1\n O O25 1 0.62300000 0.38300000 0.54600000 1\n O O26 1 0.44500000 0.13200000 0.40000000 1\n O O27 1 0.15600000 0.79700000 0.60700000 1\n O O28 1 0.65600000 0.70300000 0.64300000 1\n O O29 1 0.55500000 0.86800000 0.90000000 1\n O O30 1 0.12300000 0.11700000 0.70400000 1\n O O31 1 0.61700000 0.37700000 0.95400000 1\n O O32 1 0.70300000 0.65600000 0.35700000 1\n O O33 1 0.37700000 0.61700000 0.04600000 1\n O O34 1 0.34400000 0.29700000 0.14300000 1\n O O35 1 0.84400000 0.20300000 0.10700000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 5, 4 ], "pseudopotential_md5": [ "c43b6e679740ef26375b1564b7e28ec5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.3700431569695954, 0, 0 ], [ 0, 2.3700431569695954, 0 ], [ 0, 0, 2.3317537161478943 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -5.830645448000079e-13 ], [ 0, -5.830645551849693e-13, 0 ] ], [ [ 0, 0, -5.830645448000079e-13 ], [ 0, 0, 0 ], [ -5.830645551849693e-13, 0, 0 ] ], [ [ 0, -5.830645448000079e-13, 0 ], [ -5.830645448000079e-13, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 36, "MP_id": "mp-27640", "formula": "Cd(IO3)2", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_Cd(IO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.58200000\n_cell_length_b 5.85600000\n_cell_length_c 17.47000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd(IO3)2\n_chemical_formula_sum 'Cd4 I8 O24'\n_cell_volume 571.06271424\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.70714000 0.17191000 0.09346000 1\n Cd Cd1 1 0.20714000 0.32809000 0.90654000 1\n Cd Cd2 1 0.29286000 0.67191000 0.40654000 1\n Cd Cd3 1 0.79286000 0.82809000 0.59346000 1\n I I4 1 0.24557000 0.78583000 0.70870000 1\n I I5 1 0.74557000 0.71417000 0.29130000 1\n I I6 1 0.75443000 0.28583000 0.79130000 1\n I I7 1 0.25443000 0.21417000 0.20870000 1\n I I8 1 0.02919000 0.63699000 0.07754000 1\n I I9 1 0.52919000 0.86301000 0.92246000 1\n I I10 1 0.97081000 0.13699000 0.42246000 1\n I I11 1 0.47081000 0.36301000 0.57754000 1\n O O12 1 0.54560000 0.60230000 0.51480000 1\n O O13 1 0.04560000 0.89770000 0.48520000 1\n O O14 1 0.45440000 0.10230000 0.98520000 1\n O O15 1 0.95440000 0.39770000 0.01480000 1\n O O16 1 0.60700000 0.49430000 0.66130000 1\n O O17 1 0.10700000 0.00570000 0.33870000 1\n O O18 1 0.39300000 0.99430000 0.83870000 1\n O O19 1 0.89300000 0.50570000 0.16130000 1\n O O20 1 0.71960000 0.18310000 0.54820000 1\n O O21 1 0.21960000 0.31690000 0.45180000 1\n O O22 1 0.28040000 0.68310000 0.95180000 1\n O O23 1 0.78040000 0.81690000 0.04820000 1\n O O24 1 0.04170000 0.02030000 0.16500000 1\n O O25 1 0.54170000 0.47970000 0.83500000 1\n O O26 1 0.95830000 0.52030000 0.33500000 1\n O O27 1 0.45830000 0.97970000 0.66500000 1\n O O28 1 0.36450000 0.36940000 0.12490000 1\n O O29 1 0.86450000 0.13060000 0.87510000 1\n O O30 1 0.63550000 0.86940000 0.37510000 1\n O O31 1 0.13550000 0.63060000 0.62490000 1\n O O32 1 0.51850000 0.03270000 0.20810000 1\n O O33 1 0.01850000 0.46730000 0.79190000 1\n O O34 1 0.48150000 0.53270000 0.29190000 1\n O O35 1 0.98150000 0.96730000 0.70810000 1\n", "ecut": 51, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 6, 2 ], "pseudopotential_md5": [ "63f721ceaa49246271c7eb307fabe70e", "5ef4a49740ca641f136ea9d6dc184ba3", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.10918529557988, 0, 0 ], [ 0, 4.330225905715754, 0 ], [ 0, 0, 4.192867807229469 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 2.1336652315341693 ], [ 0, 2.1336652315341684, 0 ] ], [ [ 0, 0, 2.1336652315341684 ], [ 0, 0, 0 ], [ 2.1336652315341693, 0, 0 ] ], [ [ 0, 2.1336652315341693, 0 ], [ 2.1336652315341693, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 38, "MP_id": "mp-24118", "formula": "H10SO8", "crystal_system": "tetragonal", "point_group": "-42m", "space_group": "P-42_1c", "space_group_number": 114, "input_params": { "structure": "# generated using pymatgen\ndata_H10SO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.48400000\n_cell_length_b 7.48400000\n_cell_length_c 6.34900000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H10SO8\n_chemical_formula_sum 'H20 S2 O16'\n_cell_volume 355.60911534\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.50000000 0.00000000 0.08000000 1\n H H1 1 0.00000000 0.50000000 0.92000000 1\n H H2 1 0.00000000 0.50000000 0.42000000 1\n H H3 1 0.50000000 0.00000000 0.58000000 1\n H H4 1 0.30550000 0.85470000 0.10010000 1\n H H5 1 0.69450000 0.14530000 0.10010000 1\n H H6 1 0.14530000 0.30550000 0.89990000 1\n H H7 1 0.85470000 0.69450000 0.89990000 1\n H H8 1 0.35470000 0.80550000 0.60010000 1\n H H9 1 0.80550000 0.64530000 0.39990000 1\n H H10 1 0.19450000 0.35470000 0.39990000 1\n H H11 1 0.64530000 0.19450000 0.60010000 1\n H H12 1 0.49700000 0.76750000 0.19020000 1\n H H13 1 0.50300000 0.23250000 0.19020000 1\n H H14 1 0.23250000 0.49700000 0.80980000 1\n H H15 1 0.76750000 0.50300000 0.80980000 1\n H H16 1 0.26750000 0.99700000 0.69020000 1\n H H17 1 0.99700000 0.73250000 0.30980000 1\n H H18 1 0.73250000 0.00300000 0.69020000 1\n H H19 1 0.00300000 0.26750000 0.30980000 1\n S S20 1 0.50000000 0.50000000 0.50000000 1\n S S21 1 0.00000000 0.00000000 0.00000000 1\n O O22 1 0.44018000 0.84901000 0.08014000 1\n O O23 1 0.55982000 0.15099000 0.08014000 1\n O O24 1 0.15099000 0.44018000 0.91986000 1\n O O25 1 0.84901000 0.55982000 0.91986000 1\n O O26 1 0.34901000 0.94018000 0.58014000 1\n O O27 1 0.94018000 0.65099000 0.41986000 1\n O O28 1 0.05982000 0.34901000 0.41986000 1\n O O29 1 0.65099000 0.05982000 0.58014000 1\n O O30 1 0.36384000 0.58858000 0.63262000 1\n O O31 1 0.63616000 0.41142000 0.63262000 1\n O O32 1 0.41142000 0.36384000 0.36738000 1\n O O33 1 0.58858000 0.63616000 0.36738000 1\n O O34 1 0.08858000 0.86384000 0.13262000 1\n O O35 1 0.86384000 0.91142000 0.86738000 1\n O O36 1 0.13616000 0.08858000 0.86738000 1\n O O37 1 0.91142000 0.13616000 0.13262000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 4, 4, 5 ], "pseudopotential_md5": [ "0fc3e6344aabf33cd3c7209e54d0eebd", "d04d977d2ded0820968bcc89f46eb36a", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.218607147395667, 0, 0 ], [ 0, 2.218607147395667, 0 ], [ 0, 0, 2.042800160996803 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -0.4481388673168953 ], [ 0, -0.4481388673168953, 0 ] ], [ [ 0, 0, -0.4481388673168953 ], [ 0, 0, 0 ], [ -0.4481388673168953, 0, 0 ] ], [ [ 0, -0.4481388673168953, 0 ], [ -0.4481388673168953, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 40, "MP_id": "mp-2254", "formula": "Al2O3", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pna2_1", "space_group_number": 33, "input_params": { "structure": "# generated using pymatgen\ndata_Al2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.84350000\n_cell_length_b 8.22240000\n_cell_length_c 9.00110000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2O3\n_chemical_formula_sum 'Al16 O24'\n_cell_volume 358.47055731\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.67800000 0.13950000 0.19700000 1\n Al Al1 1 0.82200000 0.63950000 0.69700000 1\n Al Al2 1 0.67110000 0.83400000 0.00120000 1\n Al Al3 1 0.82890000 0.33400000 0.50120000 1\n Al Al4 1 0.32890000 0.16600000 0.50120000 1\n Al Al5 1 0.16210000 0.04480000 0.98850000 1\n Al Al6 1 0.67550000 0.16000000 0.78840000 1\n Al Al7 1 0.17550000 0.34000000 0.78840000 1\n Al Al8 1 0.32450000 0.84000000 0.28840000 1\n Al Al9 1 0.83790000 0.95520000 0.48850000 1\n Al Al10 1 0.66210000 0.45520000 0.98850000 1\n Al Al11 1 0.17800000 0.36050000 0.19700000 1\n Al Al12 1 0.32200000 0.86050000 0.69700000 1\n Al Al13 1 0.82450000 0.66000000 0.28840000 1\n Al Al14 1 0.33790000 0.54480000 0.48850000 1\n Al Al15 1 0.17110000 0.66600000 0.00120000 1\n O O16 1 0.96890000 0.50450000 0.13220000 1\n O O17 1 0.33100000 0.83720000 0.89990000 1\n O O18 1 0.02030000 0.82110000 0.13080000 1\n O O19 1 0.48000000 0.66780000 0.64510000 1\n O O20 1 0.83100000 0.66280000 0.89990000 1\n O O21 1 0.36130000 0.17850000 0.86150000 1\n O O22 1 0.97970000 0.17890000 0.63080000 1\n O O23 1 0.16900000 0.33720000 0.39990000 1\n O O24 1 0.98000000 0.83220000 0.64510000 1\n O O25 1 0.52030000 0.67890000 0.13080000 1\n O O26 1 0.53110000 0.00450000 0.63220000 1\n O O27 1 0.66900000 0.16280000 0.39990000 1\n O O28 1 0.66240000 0.50660000 0.50150000 1\n O O29 1 0.52000000 0.33220000 0.14510000 1\n O O30 1 0.02000000 0.16780000 0.14510000 1\n O O31 1 0.03110000 0.49550000 0.63220000 1\n O O32 1 0.16240000 0.99340000 0.50150000 1\n O O33 1 0.13870000 0.67850000 0.36150000 1\n O O34 1 0.47970000 0.32110000 0.63080000 1\n O O35 1 0.63870000 0.82150000 0.36150000 1\n O O36 1 0.46890000 0.99550000 0.13220000 1\n O O37 1 0.83760000 0.00660000 0.00150000 1\n O O38 1 0.33760000 0.49340000 0.00150000 1\n O O39 1 0.86130000 0.32150000 0.86150000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 4, 3 ], "pseudopotential_md5": [ "78862c5e78a128cf554d81281cb3e435", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.4290351582205076, 0, 0 ], [ 0, 3.4879237370253158, 0 ], [ 0, 0, 3.7197199345836993 ] ], "dte": [ [ [ 0, 0, 2.611388866206784 ], [ 0, 0, 0 ], [ 2.6113888662067852, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 3.9547136382421346 ], [ 0, 3.9547136382421346, 0 ] ], [ [ 2.6113888662067852, 0, 0 ], [ 0, 3.9547136382421346, 0 ], [ 0, 0, 2.8421256942262554 ] ] ] } },{ "nsites": 36, "MP_id": "mp-555203", "formula": "Sr5B3ClO9", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "C222_1", "space_group_number": 20, "input_params": { "structure": "# generated using pymatgen\ndata_Sr5B3ClO9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.42100000\n_cell_length_b 8.68471089\n_cell_length_c 8.68471089\n_cell_angle_alpha 109.69924441\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr5B3ClO9\n_chemical_formula_sum 'Sr10 B6 Cl2 O18'\n_cell_volume 526.96521771\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.53100000 0.59100000 0.01300000 1\n B B1 1 0.96900000 0.98700000 0.40900000 1\n B B2 1 0.00000000 0.62600000 0.62600000 1\n B B3 1 0.46900000 0.01300000 0.59100000 1\n B B4 1 0.50000000 0.37400000 0.37400000 1\n B B5 1 0.03100000 0.40900000 0.98700000 1\n Cl Cl6 1 0.25000000 0.94680000 0.05320000 1\n Cl Cl7 1 0.75000000 0.05320000 0.94680000 1\n O O8 1 0.50000000 0.50800000 0.50800000 1\n O O9 1 0.51400000 0.15600000 0.55460000 1\n O O10 1 0.00000000 0.49200000 0.49200000 1\n O O11 1 0.83700000 0.69640000 0.69740000 1\n O O12 1 0.48600000 0.55460000 0.15600000 1\n O O13 1 0.11700000 0.26550000 0.97110000 1\n O O14 1 0.61700000 0.73450000 0.02890000 1\n O O15 1 0.33700000 0.30360000 0.30260000 1\n O O16 1 0.16300000 0.69740000 0.69640000 1\n O O17 1 0.98600000 0.44540000 0.84400000 1\n O O18 1 0.50900000 0.86230000 0.48010000 1\n O O19 1 0.88300000 0.97110000 0.26550000 1\n O O20 1 0.66300000 0.30260000 0.30360000 1\n O O21 1 0.00900000 0.13770000 0.51990000 1\n O O22 1 0.01400000 0.84400000 0.44540000 1\n O O23 1 0.99100000 0.51990000 0.13770000 1\n O O24 1 0.38300000 0.02890000 0.73450000 1\n O O25 1 0.49100000 0.48010000 0.86230000 1\n Sr Sr26 1 0.00000000 0.23950000 0.23950000 1\n Sr Sr27 1 0.06290000 0.99585000 0.73875000 1\n Sr Sr28 1 0.50000000 0.76050000 0.76050000 1\n Sr Sr29 1 0.25000000 0.63490000 0.36510000 1\n Sr Sr30 1 0.75000000 0.36510000 0.63490000 1\n Sr Sr31 1 0.25000000 0.36150000 0.63850000 1\n Sr Sr32 1 0.56290000 0.00415000 0.26125000 1\n Sr Sr33 1 0.75000000 0.63850000 0.36150000 1\n Sr Sr34 1 0.43710000 0.26125000 0.00415000 1\n Sr Sr35 1 0.93710000 0.73875000 0.99585000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 4, 4 ], "pseudopotential_md5": [ "a56ac0da7a5d90a8a4b533ffd7c59980", "4639aca3c71f2d7b4f16ff36478bfd25", "6a67bb186574a0a5520a65058db4c223", "9260f71663173a4ca5a763931b7ca0c9" ] }, "dte_output": { "eps_inf": [ [ 3.1950109102688113, 8.881784197001252e-16, 0 ], [ 4.440892098500626e-16, 3.1233906810110748, 0 ], [ 0, 0, 3.1086684193808978 ] ], "dte": [ [ [ 0, 0, -1.6953812263639416e-12 ], [ 0, 0, -0.6871892647259944 ], [ -1.6953812263639416e-12, -0.6871892647259946, 0 ] ], [ [ 0, 0, -0.6871892647259944 ], [ 0, 0, 3.419473520477517e-12 ], [ -0.6871892647259946, 3.4193270354379773e-12, 0 ] ], [ [ -1.6954141775027546e-12, -0.6871892647259944, 0 ], [ -0.6871892647259944, 3.4194360427059286e-12, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 36, "MP_id": "mp-17066", "formula": "Y2TeO6", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_Y2TeO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.24560000\n_cell_length_b 9.03610000\n_cell_length_c 9.93120000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y2TeO6\n_chemical_formula_sum 'Y8 Te4 O24'\n_cell_volume 470.73655769\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.96365000 0.78264000 0.36412000 1\n Y Y1 1 0.46365000 0.71736000 0.63588000 1\n Y Y2 1 0.03635000 0.28264000 0.13588000 1\n Y Y3 1 0.53635000 0.21736000 0.86412000 1\n Y Y4 1 0.52011000 0.10387000 0.46119000 1\n Y Y5 1 0.02011000 0.39613000 0.53881000 1\n Y Y6 1 0.47989000 0.60387000 0.03881000 1\n Y Y7 1 0.97989000 0.89613000 0.96119000 1\n Te Te8 1 0.46169000 0.99489000 0.14760000 1\n Te Te9 1 0.96169000 0.50511000 0.85240000 1\n Te Te10 1 0.53831000 0.49489000 0.35240000 1\n Te Te11 1 0.03831000 0.00511000 0.64760000 1\n O O12 1 0.75860000 0.41470000 0.99500000 1\n O O13 1 0.25860000 0.08530000 0.00500000 1\n O O14 1 0.24140000 0.91470000 0.50500000 1\n O O15 1 0.74140000 0.58530000 0.49500000 1\n O O16 1 0.73170000 0.11350000 0.06970000 1\n O O17 1 0.23170000 0.38650000 0.93030000 1\n O O18 1 0.26830000 0.61350000 0.43030000 1\n O O19 1 0.76830000 0.88650000 0.56970000 1\n O O20 1 0.81580000 0.36020000 0.32160000 1\n O O21 1 0.31580000 0.13980000 0.67840000 1\n O O22 1 0.18420000 0.86020000 0.17840000 1\n O O23 1 0.68420000 0.63980000 0.82160000 1\n O O24 1 0.66770000 0.94820000 0.29820000 1\n O O25 1 0.16770000 0.55180000 0.70180000 1\n O O26 1 0.33230000 0.44820000 0.20180000 1\n O O27 1 0.83230000 0.05180000 0.79820000 1\n O O28 1 0.68920000 0.64000000 0.23900000 1\n O O29 1 0.18920000 0.86000000 0.76100000 1\n O O30 1 0.31080000 0.14000000 0.26100000 1\n O O31 1 0.81080000 0.36000000 0.73900000 1\n O O32 1 0.58690000 0.84570000 0.02870000 1\n O O33 1 0.08690000 0.65430000 0.97130000 1\n O O34 1 0.41310000 0.34570000 0.47130000 1\n O O35 1 0.91310000 0.15430000 0.52870000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 4, 3 ], "pseudopotential_md5": [ "673c079459e78b6175bf666abf132fe6", "9bb5366eae1a3c4e0525d0dc9941a6c5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.05033252767446, 0, 0 ], [ 0, 3.996065950761654, 0 ], [ 0, 0, 4.058863435330061 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 0.09547416350030283 ], [ 0, 0.09547416350030288, 0 ] ], [ [ 0, 0, 0.09547416350030283 ], [ 0, 0, 0 ], [ 0.09547416350030283, 0, 0 ] ], [ [ 0, 0.09547416350030283, 0 ], [ 0.09547416350030283, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 38, "MP_id": "mp-23427", "formula": "Ti3(BiO3)4", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Aea2", "space_group_number": 41, "input_params": { "structure": "# generated using pymatgen\ndata_Ti3(BiO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.42600000\n_cell_length_b 5.43700000\n_cell_length_c 16.56622368\n_cell_angle_alpha 99.44489497\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3(BiO3)4\n_chemical_formula_sum 'Ti6 Bi8 O24'\n_cell_volume 482.09766423\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.01910000 0.78880000 0.57800000 1\n Bi Bi1 1 0.98090000 0.21080000 0.42200000 1\n Bi Bi2 1 0.48090000 0.28880000 0.57800000 1\n Bi Bi3 1 0.51910000 0.71080000 0.42200000 1\n Bi Bi4 1 0.00410000 0.93380000 0.86760000 1\n Bi Bi5 1 0.99590000 0.06620000 0.13240000 1\n Bi Bi6 1 0.49590000 0.43380000 0.86760000 1\n Bi Bi7 1 0.50410000 0.56620000 0.13240000 1\n O O8 1 0.69410000 0.23690000 0.74900000 1\n O O9 1 0.30590000 0.48790000 0.25100000 1\n O O10 1 0.80590000 0.73690000 0.74900000 1\n O O11 1 0.19410000 0.98790000 0.25100000 1\n O O12 1 0.21990000 0.17090000 0.77960000 1\n O O13 1 0.78010000 0.39130000 0.22040000 1\n O O14 1 0.28010000 0.67090000 0.77960000 1\n O O15 1 0.71990000 0.89130000 0.22040000 1\n O O16 1 0.44260000 0.86140000 0.63580000 1\n O O17 1 0.55740000 0.22560000 0.36420000 1\n O O18 1 0.05740000 0.36140000 0.63580000 1\n O O19 1 0.94260000 0.72560000 0.36420000 1\n O O20 1 0.57740000 0.01980000 0.88180000 1\n O O21 1 0.42260000 0.13800000 0.11820000 1\n O O22 1 0.75200000 0.81800000 0.02140000 1\n O O23 1 0.24800000 0.79660000 0.97860000 1\n O O24 1 0.74800000 0.31800000 0.02140000 1\n O O25 1 0.25200000 0.29660000 0.97860000 1\n O O26 1 0.75360000 0.51330000 0.50220000 1\n O O27 1 0.24640000 0.01110000 0.49780000 1\n O O28 1 0.74640000 0.01330000 0.50220000 1\n O O29 1 0.25360000 0.51110000 0.49780000 1\n O O30 1 0.07740000 0.63800000 0.11820000 1\n O O31 1 0.92260000 0.51980000 0.88180000 1\n Ti Ti32 1 0.50390000 0.91640000 0.74320000 1\n Ti Ti33 1 0.49610000 0.17320000 0.25680000 1\n Ti Ti34 1 0.99610000 0.41640000 0.74320000 1\n Ti Ti35 1 0.00390000 0.67320000 0.25680000 1\n Ti Ti36 1 0.50000000 0.03380000 0.00000000 1\n Ti Ti37 1 0.00000000 0.53380000 0.00000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 6, 2 ], "pseudopotential_md5": [ "5205ca6ceb0b9f71438cc255d5469edc", "6a67bb186574a0a5520a65058db4c223", "885941e06f6990d6ee519109f9be668e" ] }, "dte_output": { "eps_inf": [ [ 7.5736372479124885, 0, 0 ], [ 0, 6.931704515805472, 0 ], [ 0, 0, 7.086264276365917 ] ], "dte": [ [ [ 0, 0, 1.5126177235503446 ], [ 0, 0, 0 ], [ 1.5126177235503449, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -2.386436485849031 ], [ 0, -2.386436485849031, -0.028568130988023303 ] ], [ [ 1.5126177235503449, 0, 0 ], [ 0, -2.386436485849031, -0.028568130988023424 ], [ 0, -0.028568130988023584, -21.492643712979284 ] ] ] } },{ "nsites": 36, "MP_id": "mp-29155", "formula": "TlB3O5", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_TlB3O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.20990000\n_cell_length_b 8.24800000\n_cell_length_c 10.20600000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlB3O5\n_chemical_formula_sum 'Tl4 B12 O20'\n_cell_volume 438.56463057\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.47216000 0.72401000 0.62869000 1\n Tl Tl1 1 0.97216000 0.77599000 0.37131000 1\n Tl Tl2 1 0.52784000 0.22401000 0.87131000 1\n Tl Tl3 1 0.02784000 0.27599000 0.12869000 1\n B B4 1 0.10300000 0.34800000 0.64700000 1\n B B5 1 0.60300000 0.15200000 0.35300000 1\n B B6 1 0.89700000 0.84800000 0.85300000 1\n B B7 1 0.39700000 0.65200000 0.14700000 1\n B B8 1 0.69600000 0.61700000 0.95900000 1\n B B9 1 0.19600000 0.88300000 0.04100000 1\n B B10 1 0.96100000 0.06700000 0.69100000 1\n B B11 1 0.46100000 0.43300000 0.30900000 1\n B B12 1 0.03900000 0.56700000 0.80900000 1\n B B13 1 0.53900000 0.93300000 0.19100000 1\n B B14 1 0.30400000 0.11700000 0.54100000 1\n B B15 1 0.80400000 0.38300000 0.45900000 1\n O O16 1 0.31690000 0.27260000 0.58000000 1\n O O17 1 0.85590000 0.50610000 0.89230000 1\n O O18 1 0.64410000 0.49390000 0.39230000 1\n O O19 1 0.35590000 0.99390000 0.10770000 1\n O O20 1 0.56520000 0.77090000 0.21370000 1\n O O21 1 0.06520000 0.72910000 0.78630000 1\n O O22 1 0.43480000 0.27090000 0.28630000 1\n O O23 1 0.93480000 0.22910000 0.71370000 1\n O O24 1 0.29400000 0.53670000 0.24560000 1\n O O25 1 0.79400000 0.96330000 0.75440000 1\n O O26 1 0.70600000 0.03670000 0.25440000 1\n O O27 1 0.20600000 0.46330000 0.74560000 1\n O O28 1 0.68310000 0.77260000 0.92000000 1\n O O29 1 0.18310000 0.72740000 0.08000000 1\n O O30 1 0.94640000 0.44880000 0.55760000 1\n O O31 1 0.44640000 0.05120000 0.44240000 1\n O O32 1 0.05360000 0.94880000 0.94240000 1\n O O33 1 0.55360000 0.55120000 0.05760000 1\n O O34 1 0.14410000 0.00610000 0.60770000 1\n O O35 1 0.81690000 0.22740000 0.42000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 4, 3 ], "pseudopotential_md5": [ "01930a1b5dccb652cca2e6c108cc28c3", "a56ac0da7a5d90a8a4b533ffd7c59980", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.2487596345182896, 0, 0 ], [ 0, 3.3066126433528416, 0 ], [ 0, 0, 3.1882197543325863 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 4.834035441189387 ], [ 0, 4.834035441189387, 0 ] ], [ [ 0, 0, 4.834035441189387 ], [ 0, 0, 0 ], [ 4.834035441189387, 0, 0 ] ], [ [ 0, 4.834035441189387, 0 ], [ 4.834035441189387, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 36, "MP_id": "mp-3977", "formula": "CsB3O5", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_CsB3O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.18000000\n_cell_length_b 8.48000000\n_cell_length_c 9.17000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsB3O5\n_chemical_formula_sum 'Cs4 B12 O20'\n_cell_volume 480.56668800\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.51900000 0.73800000 0.63000000 1\n Cs Cs1 1 0.01900000 0.76200000 0.37000000 1\n Cs Cs2 1 0.48100000 0.23800000 0.87000000 1\n Cs Cs3 1 0.98100000 0.26200000 0.13000000 1\n B B4 1 0.91100000 0.35400000 0.63800000 1\n B B5 1 0.41100000 0.14600000 0.36200000 1\n B B6 1 0.08900000 0.85400000 0.86200000 1\n B B7 1 0.58900000 0.64600000 0.13800000 1\n B B8 1 0.96100000 0.57300000 0.79700000 1\n B B9 1 0.46100000 0.92700000 0.20300000 1\n B B10 1 0.73100000 0.12900000 0.53300000 1\n B B11 1 0.23100000 0.37100000 0.46700000 1\n B B12 1 0.26900000 0.62900000 0.96700000 1\n B B13 1 0.76900000 0.87100000 0.03300000 1\n B B14 1 0.03900000 0.07300000 0.70300000 1\n B B15 1 0.53900000 0.42700000 0.29700000 1\n O O16 1 0.81200000 0.47100000 0.74200000 1\n O O17 1 0.26700000 0.79500000 0.95700000 1\n O O18 1 0.23300000 0.20500000 0.45700000 1\n O O19 1 0.76700000 0.70500000 0.04300000 1\n O O20 1 0.46800000 0.76900000 0.21300000 1\n O O21 1 0.96800000 0.73100000 0.78700000 1\n O O22 1 0.53200000 0.26900000 0.28700000 1\n O O23 1 0.03200000 0.23100000 0.71300000 1\n O O24 1 0.61500000 0.97200000 0.09300000 1\n O O25 1 0.11500000 0.52800000 0.90700000 1\n O O26 1 0.38500000 0.47200000 0.40700000 1\n O O27 1 0.88500000 0.02800000 0.59300000 1\n O O28 1 0.18800000 0.97100000 0.75800000 1\n O O29 1 0.68800000 0.52900000 0.24200000 1\n O O30 1 0.07900000 0.43500000 0.55600000 1\n O O31 1 0.57900000 0.06500000 0.44400000 1\n O O32 1 0.92100000 0.93500000 0.94400000 1\n O O33 1 0.42100000 0.56500000 0.05600000 1\n O O34 1 0.73300000 0.29500000 0.54300000 1\n O O35 1 0.31200000 0.02900000 0.25800000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 4, 4 ], "pseudopotential_md5": [ "b11fa3629c17689e64a0be5b0bb44663", "a56ac0da7a5d90a8a4b533ffd7c59980", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.6328811708807707, 0, 0 ], [ 0, 2.7496805095268013, 0 ], [ 0, 0, 2.5523313982701743 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -1.432747632482717 ], [ 0, -1.432747632482717, 0 ] ], [ [ 0, 0, -1.432747632482717 ], [ 0, 0, 0 ], [ -1.432747632482717, 0, 0 ] ], [ [ 0, -1.432747632482717, 0 ], [ -1.432747632482717, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 37, "MP_id": "mp-558215", "formula": "Bi10(MoO8)3", "crystal_system": "triclinic", "point_group": "1", "space_group": "P1", "space_group_number": 1, "input_params": { "structure": "# generated using pymatgen\ndata_Bi10(MoO8)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.74329727\n_cell_length_b 8.83470027\n_cell_length_c 12.31520567\n_cell_angle_alpha 95.72096389\n_cell_angle_beta 103.48136376\n_cell_angle_gamma 90.00087403\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi10(MoO8)3\n_chemical_formula_sum 'Bi10 Mo3 O24'\n_cell_volume 604.45806481\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.54405400 0.32365100 0.07280600 1\n Bi Bi1 1 0.39897800 0.45353800 0.61189200 1\n Bi Bi2 1 0.47118000 0.67635300 0.92720300 1\n Bi Bi3 1 0.79844700 0.18818000 0.52287400 1\n Bi Bi4 1 0.93160600 0.41169500 0.84878000 1\n Bi Bi5 1 0.78712600 0.54645200 0.38806400 1\n Bi Bi6 1 0.88034600 0.75184700 0.70364700 1\n Bi Bi7 1 0.08285800 0.58834000 0.15115200 1\n Bi Bi8 1 0.17668300 0.24816600 0.29631700 1\n Bi Bi9 1 0.27557900 0.81187200 0.47710200 1\n Mo Mo10 1 0.67978700 0.92581800 0.25330100 1\n Mo Mo11 1 0.00052600 0.99993900 0.00003300 1\n Mo Mo12 1 0.42643700 0.07415900 0.74668900 1\n O O13 1 0.10942800 0.64490300 0.34727800 1\n O O14 1 0.61721500 0.00528400 0.65488100 1\n O O15 1 0.76219900 0.35518200 0.65269000 1\n O O16 1 0.76103400 0.93778800 0.88081700 1\n O O17 1 0.29697800 0.49999500 0.00000500 1\n O O18 1 0.99188200 0.34869200 0.44712300 1\n O O19 1 0.77848300 0.49999600 0.00000400 1\n O O20 1 0.15717200 0.16225800 0.97335500 1\n O O21 1 0.26553900 0.91992000 0.78378900 1\n O O22 1 0.48169800 0.08004400 0.21621900 1\n O O23 1 0.54685500 0.83118400 0.34834800 1\n O O24 1 0.70429300 0.77370900 0.14812400 1\n O O25 1 0.34900500 0.40624600 0.20758000 1\n O O26 1 0.19847900 0.16878700 0.65164200 1\n O O27 1 0.55613000 0.22625900 0.85189200 1\n O O28 1 0.14137200 0.59378600 0.79243200 1\n O O29 1 0.88014500 0.06215700 0.11925100 1\n O O30 1 0.64779400 0.58103300 0.78255400 1\n O O31 1 0.02571700 0.68738500 0.55189500 1\n O O32 1 0.86531200 0.41893500 0.21744400 1\n O O33 1 0.47385100 0.31263900 0.44808600 1\n O O34 1 0.18387300 0.83771000 0.02670500 1\n O O35 1 0.96229200 0.99475900 0.34514200 1\n O O36 1 0.54464600 0.65133800 0.55288300 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 4, 3 ], "pseudopotential_md5": [ "5205ca6ceb0b9f71438cc255d5469edc", "5383905d77ffde1151c08672d395cd8b", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 5.65741139252937, 0.0000882196544272236, -0.0000801917857799612 ], [ 0.0000882196544271722, 5.52782212281062, -0.00985923542946932 ], [ -0.0000801917857797818, -0.00985923542946909, 5.86627408428083 ] ], "dte": [ [ [ -0.2106729273539829, -0.0007859026368302939, -0.001900984971708317 ], [ -0.0007859026368302865, -2.26009772278576, 0.27331654523476756 ], [ -0.0019009849717083565, 0.27331654523476756, 0.17855327631070106 ] ], [ [ -0.0007859026368302915, -2.260097722785763, 0.27331654523476756 ], [ -2.26009772278576, -0.002217157260277122, -0.00043757520272811673 ], [ 0.27331654523476756, -0.00043757520272811673, -0.008974097142432271 ] ], [ [ -0.001900984971708361, 0.27331654523476756, 0.17855327631070106 ], [ 0.27331654523476756, -0.00043757520272811673, -0.008974097142432271 ], [ 0.17855327631070136, -0.008974097142432271, 0.01865048303003075 ] ] ] } },{ "nsites": 44, "MP_id": "mp-696457", "formula": "ScP3(HO2)6", "crystal_system": "trigonal", "point_group": "3m", "space_group": "R3c", "space_group_number": 161, "input_params": { "structure": "# generated using pymatgen\ndata_ScP3(HO2)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.27399992\n_cell_length_b 8.27399992\n_cell_length_c 9.89016135\n_cell_angle_alpha 65.27304200\n_cell_angle_beta 65.27304200\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScP3(HO2)6\n_chemical_formula_sum 'Sc2 P6 H12 O24'\n_cell_volume 513.42799852\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.77300000 0.07800000 0.53300000 1\n H H1 1 0.07800000 0.61600000 0.53300000 1\n H H2 1 0.61600000 0.77300000 0.53300000 1\n H H3 1 0.27300000 0.11600000 0.03300000 1\n H H4 1 0.11600000 0.57800000 0.03300000 1\n H H5 1 0.57800000 0.27300000 0.03300000 1\n H H6 1 0.59800000 0.97000000 0.85700000 1\n H H7 1 0.97000000 0.57500000 0.85700000 1\n H H8 1 0.57500000 0.59800000 0.85700000 1\n H H9 1 0.09800000 0.07500000 0.35700000 1\n H H10 1 0.07500000 0.47000000 0.35700000 1\n H H11 1 0.47000000 0.09800000 0.35700000 1\n O O12 1 0.30510000 0.17830000 0.61460000 1\n O O13 1 0.17830000 0.90200000 0.61460000 1\n O O14 1 0.90200000 0.30510000 0.61460000 1\n O O15 1 0.80510000 0.40200000 0.11460000 1\n O O16 1 0.40200000 0.67830000 0.11460000 1\n O O17 1 0.67830000 0.80510000 0.11460000 1\n O O18 1 0.47750000 0.36890000 0.38300000 1\n O O19 1 0.36890000 0.77060000 0.38300000 1\n O O20 1 0.77060000 0.47750000 0.38300000 1\n O O21 1 0.97750000 0.27060000 0.88300000 1\n O O22 1 0.27060000 0.86890000 0.88300000 1\n O O23 1 0.86890000 0.97750000 0.88300000 1\n O O24 1 0.64180000 0.08470000 0.59180000 1\n O O25 1 0.08470000 0.68170000 0.59180000 1\n O O26 1 0.68170000 0.64180000 0.59180000 1\n O O27 1 0.14180000 0.18170000 0.09180000 1\n O O28 1 0.18170000 0.58470000 0.09180000 1\n O O29 1 0.58470000 0.14180000 0.09180000 1\n O O30 1 0.55700000 0.02590000 0.41210000 1\n O O31 1 0.02590000 0.00500000 0.41210000 1\n O O32 1 0.00500000 0.55700000 0.41210000 1\n O O33 1 0.05700000 0.50500000 0.91210000 1\n O O34 1 0.50500000 0.52590000 0.91210000 1\n O O35 1 0.52590000 0.05700000 0.91210000 1\n P P36 1 0.48670000 0.18110000 0.50000000 1\n P P37 1 0.18110000 0.83220000 0.50000000 1\n P P38 1 0.83220000 0.48670000 0.50000000 1\n P P39 1 0.98670000 0.33220000 0.00000000 1\n P P40 1 0.33220000 0.68110000 0.00000000 1\n P P41 1 0.68110000 0.98670000 1.00000000 1\n Sc Sc42 1 0.08280000 0.08280000 0.75160000 1\n Sc Sc43 1 0.58280000 0.58280000 0.25160000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "0fc3e6344aabf33cd3c7209e54d0eebd", "6a67bb186574a0a5520a65058db4c223", "8f0c7b8a958a80a8fb54c5edbccaafb8", "9c47eb5faa5d309169e03345c127c607" ] }, "dte_output": { "eps_inf": [ [ 2.3880189687075974, 3.314706897488158e-17, -2.403632848318635e-16 ], [ -8.185460398671241e-19, 2.3880189687122297, 2.856236913657034e-12 ], [ 0, 2.8562707754531402e-12, 2.402349154017219 ] ], "dte": [ [ [ -5.342967971119502e-8, 0.2454512359010203, 0.011937566553855996 ], [ 0.2454512359010203, -1.7809893227668296e-8, 2.482387125590849e-7 ], [ 0.011937566553856046, 2.4823871259954113e-7, -1.0641223362715639e-8 ] ], [ [ 0.2454512359010203, -1.780989324155394e-8, 2.4823871259211716e-7 ], [ -1.780989322985545e-8, -0.24545127703192857, 0.011937279912520726 ], [ 2.482387126128954e-7, 0.011937279912520771, -6.142295838302002e-9 ] ], [ [ 0.01193756655385602, 2.482387125919239e-7, -1.0641223353185259e-8 ], [ 2.4823871259970927e-7, 0.011937279912520759, -6.142295845976884e-9 ], [ -1.0641223267958083e-8, -6.142295800629805e-9, 0.6958445839143101 ] ] ] } },{ "nsites": 44, "MP_id": "mp-13546", "formula": "Y2Ge2O7", "crystal_system": "tetragonal", "point_group": "422", "space_group": "P4_32_12", "space_group_number": 96, "input_params": { "structure": "# generated using pymatgen\ndata_Y2Ge2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.80220000\n_cell_length_b 6.80220000\n_cell_length_c 12.37590000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y2Ge2O7\n_chemical_formula_sum 'Y8 Ge8 O28'\n_cell_volume 572.63196283\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.12345000 0.64747000 0.86498000 1\n Y Y1 1 0.87655000 0.35253000 0.36498000 1\n Y Y2 1 0.64747000 0.12345000 0.13502000 1\n Y Y3 1 0.14747000 0.37655000 0.11498000 1\n Y Y4 1 0.85253000 0.62345000 0.61498000 1\n Y Y5 1 0.37655000 0.14747000 0.88502000 1\n Y Y6 1 0.62345000 0.85253000 0.38502000 1\n Y Y7 1 0.35253000 0.87655000 0.63502000 1\n Ge Ge8 1 0.15315000 0.90116000 0.11974000 1\n Ge Ge9 1 0.84685000 0.09884000 0.61974000 1\n Ge Ge10 1 0.90116000 0.15315000 0.88026000 1\n Ge Ge11 1 0.40116000 0.34685000 0.36974000 1\n Ge Ge12 1 0.59884000 0.65315000 0.86974000 1\n Ge Ge13 1 0.34685000 0.40116000 0.63026000 1\n Ge Ge14 1 0.65315000 0.59884000 0.13026000 1\n Ge Ge15 1 0.09884000 0.84685000 0.38026000 1\n O O16 1 0.14230000 0.68620000 0.04480000 1\n O O17 1 0.85770000 0.31380000 0.54480000 1\n O O18 1 0.68620000 0.14230000 0.95520000 1\n O O19 1 0.18620000 0.35770000 0.29480000 1\n O O20 1 0.81380000 0.64230000 0.79480000 1\n O O21 1 0.35770000 0.18620000 0.70520000 1\n O O22 1 0.64230000 0.81380000 0.20520000 1\n O O23 1 0.31380000 0.85770000 0.45520000 1\n O O24 1 0.33830000 0.06350000 0.07100000 1\n O O25 1 0.66170000 0.93650000 0.57100000 1\n O O26 1 0.06350000 0.33830000 0.92900000 1\n O O27 1 0.56350000 0.16170000 0.32100000 1\n O O28 1 0.43650000 0.83830000 0.82100000 1\n O O29 1 0.16170000 0.56350000 0.67900000 1\n O O30 1 0.83830000 0.43650000 0.17900000 1\n O O31 1 0.93650000 0.66170000 0.42900000 1\n O O32 1 0.19660000 0.80340000 0.25000000 1\n O O33 1 0.69660000 0.69660000 0.00000000 1\n O O34 1 0.30340000 0.30340000 0.50000000 1\n O O35 1 0.80340000 0.19660000 0.75000000 1\n O O36 1 0.92260000 0.03150000 0.37630000 1\n O O37 1 0.46850000 0.42260000 0.12630000 1\n O O38 1 0.53150000 0.57740000 0.62630000 1\n O O39 1 0.42260000 0.46850000 0.87370000 1\n O O40 1 0.57740000 0.53150000 0.37370000 1\n O O41 1 0.07740000 0.96850000 0.87630000 1\n O O42 1 0.03150000 0.92260000 0.62370000 1\n O O43 1 0.96850000 0.07740000 0.12370000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 5, 3 ], "pseudopotential_md5": [ "673c079459e78b6175bf666abf132fe6", "c6b0962d933b720a5ffb128db228a418", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.779045049196882, 0, 0 ], [ 0, 3.779045049196882, 0 ], [ 0, 0, 3.7314643718149205 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 7.605493923054918e-12 ], [ 0, 7.60549459989074e-12, 0 ] ], [ [ 0, 0, 7.605493923054918e-12 ], [ 0, 0, 0 ], [ 7.60549459989074e-12, 0, 0 ] ], [ [ 0, 7.605493923054918e-12, 0 ], [ 7.605493923054918e-12, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 44, "MP_id": "mp-24473", "formula": "BePH4NO4", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pna2_1", "space_group_number": 33, "input_params": { "structure": "# generated using pymatgen\ndata_BePH4NO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.71960000\n_cell_length_b 8.59190000\n_cell_length_c 4.96610000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BePH4NO4\n_chemical_formula_sum 'Be4 P4 H16 N4 O16'\n_cell_volume 372.04993833\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.32600000 0.59240000 0.65110000 1\n Be Be1 1 0.17400000 0.09240000 0.15110000 1\n Be Be2 1 0.82600000 0.90760000 0.65110000 1\n Be Be3 1 0.67400000 0.40760000 0.15110000 1\n P P4 1 0.68340000 0.58540000 0.65900000 1\n P P5 1 0.31660000 0.41460000 0.15900000 1\n P P6 1 0.18340000 0.91460000 0.65900000 1\n P P7 1 0.81660000 0.08540000 0.15900000 1\n H H8 1 0.99200000 0.70670000 0.31800000 1\n H H9 1 0.00800000 0.29330000 0.81800000 1\n H H10 1 0.49200000 0.79330000 0.31800000 1\n H H11 1 0.50800000 0.20670000 0.81800000 1\n H H12 1 0.49090000 0.71050000 0.03750000 1\n H H13 1 0.50910000 0.28950000 0.53750000 1\n H H14 1 0.09190000 0.64380000 0.12930000 1\n H H15 1 0.90810000 0.35620000 0.62930000 1\n H H16 1 0.59190000 0.85620000 0.12930000 1\n H H17 1 0.40810000 0.14380000 0.62930000 1\n H H18 1 0.90860000 0.62730000 0.10900000 1\n H H19 1 0.00910000 0.21050000 0.53750000 1\n H H20 1 0.40860000 0.87270000 0.10900000 1\n H H21 1 0.59140000 0.12730000 0.60900000 1\n H H22 1 0.99090000 0.78950000 0.03750000 1\n H H23 1 0.09140000 0.37270000 0.60900000 1\n N N24 1 0.99520000 0.69200000 0.15340000 1\n N N25 1 0.00480000 0.30800000 0.65340000 1\n N N26 1 0.50480000 0.19200000 0.65340000 1\n N N27 1 0.49520000 0.80800000 0.15340000 1\n O O28 1 0.76740000 0.95790000 0.95690000 1\n O O29 1 0.26500000 0.46400000 0.44110000 1\n O O30 1 0.26160000 0.76300000 0.58090000 1\n O O31 1 0.76160000 0.73700000 0.58090000 1\n O O32 1 0.23500000 0.96400000 0.94110000 1\n O O33 1 0.76500000 0.03600000 0.44110000 1\n O O34 1 0.51080000 0.60760000 0.65210000 1\n O O35 1 0.48920000 0.39240000 0.15210000 1\n O O36 1 0.01080000 0.89240000 0.65210000 1\n O O37 1 0.98920000 0.10760000 0.15210000 1\n O O38 1 0.23840000 0.26300000 0.08090000 1\n O O39 1 0.73500000 0.53600000 0.94110000 1\n O O40 1 0.26740000 0.54210000 0.95690000 1\n O O41 1 0.23260000 0.04210000 0.45690000 1\n O O42 1 0.73260000 0.45790000 0.45690000 1\n O O43 1 0.73840000 0.23700000 0.08090000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 3, 3, 6 ], "pseudopotential_md5": [ "71eb38186aae5de00092c739eca2551f", "8f0c7b8a958a80a8fb54c5edbccaafb8", "0fc3e6344aabf33cd3c7209e54d0eebd", "e138216fe41ba3e27e637b05d9f4fd1d", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.509087727945808, 0, 0 ], [ 0, 2.4732250725590066, 0 ], [ 0, 0, 2.4692436682998626 ] ], "dte": [ [ [ 0, 0, -0.21346265664144448 ], [ 0, 0, 0 ], [ -0.21346265664144454, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -0.5390740745250346 ], [ 0, -0.5390740745250346, 0 ] ], [ [ -0.21346265664144454, 0, 0 ], [ 0, -0.5390740745250346, 0 ], [ 0, 0, 0.2054320733860257 ] ] ] } },{ "nsites": 44, "MP_id": "mp-41472", "formula": "Ca5P3HO13", "crystal_system": "hexagonal", "point_group": "6", "space_group": "P6_3", "space_group_number": 173, "input_params": { "structure": "# generated using pymatgen\ndata_Ca5P3HO13\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.41799989\n_cell_length_b 9.41799989\n_cell_length_c 9.41800000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca5P3HO13\n_chemical_formula_sum 'Ca10 P6 H2 O26'\n_cell_volume 723.44693316\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.24590000 0.99250000 0.25000000 1\n Ca Ca1 1 0.00750000 0.25340000 0.25000000 1\n Ca Ca2 1 0.33333333 0.66666667 0.00130000 1\n Ca Ca3 1 0.33333333 0.66666667 0.49870000 1\n Ca Ca4 1 0.25340000 0.24590000 0.75000000 1\n Ca Ca5 1 0.74660000 0.75410000 0.25000000 1\n Ca Ca6 1 0.66666667 0.33333333 0.50130000 1\n Ca Ca7 1 0.66666667 0.33333333 0.99870000 1\n Ca Ca8 1 0.99250000 0.74660000 0.75000000 1\n Ca Ca9 1 0.75410000 0.00750000 0.75000000 1\n P P10 1 0.02930000 0.39840000 0.75000000 1\n P P11 1 0.36910000 0.97070000 0.75000000 1\n P P12 1 0.39840000 0.36910000 0.25000000 1\n P P13 1 0.60160000 0.63090000 0.75000000 1\n P P14 1 0.63090000 0.02930000 0.25000000 1\n P P15 1 0.97070000 0.60160000 0.25000000 1\n H H16 1 0.00000000 0.00000000 0.44500000 1\n H H17 1 0.00000000 0.00000000 0.94500000 1\n O O18 1 0.25810000 0.91420000 0.92960000 1\n O O19 1 0.25810000 0.91420000 0.57040000 1\n O O20 1 0.15660000 0.67240000 0.25000000 1\n O O21 1 0.12210000 0.58690000 0.75000000 1\n O O22 1 0.08580000 0.34390000 0.57040000 1\n O O23 1 0.08580000 0.34390000 0.92960000 1\n O O24 1 0.46480000 0.87790000 0.75000000 1\n O O25 1 0.32760000 0.48420000 0.25000000 1\n O O26 1 0.51580000 0.84340000 0.25000000 1\n O O27 1 0.41310000 0.53520000 0.75000000 1\n O O28 1 0.34390000 0.25810000 0.42960000 1\n O O29 1 0.34390000 0.25810000 0.07040000 1\n O O30 1 0.65610000 0.74190000 0.92960000 1\n O O31 1 0.65610000 0.74190000 0.57040000 1\n O O32 1 0.58690000 0.46480000 0.25000000 1\n O O33 1 0.48420000 0.15660000 0.75000000 1\n O O34 1 0.67240000 0.51580000 0.75000000 1\n O O35 1 0.53520000 0.12210000 0.25000000 1\n O O36 1 0.91420000 0.65610000 0.07040000 1\n O O37 1 0.91420000 0.65610000 0.42960000 1\n O O38 1 0.87790000 0.41310000 0.25000000 1\n O O39 1 0.84340000 0.32760000 0.75000000 1\n O O40 1 0.74190000 0.08580000 0.42960000 1\n O O41 1 0.74190000 0.08580000 0.07040000 1\n O O42 1 0.00000000 0.00000000 0.30530000 1\n O O43 1 0.00000000 0.00000000 0.80530000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "50b0346df8142885c905516f5c91f0f7", "8f0c7b8a958a80a8fb54c5edbccaafb8", "0fc3e6344aabf33cd3c7209e54d0eebd", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.120016028540725, 6.876995323386825e-12, 3.4755304689134264e-31 ], [ 6.87716550373807e-12, 3.1200160285355634, 6.019795355370583e-31 ], [ 3.4755304689134255e-31, 6.019795355370584e-31, 3.460724399942449 ] ], "dte": [ [ [ 0, 0, 0.7896469832012342 ], [ 0, 0, -1.0058544461229066e-11 ], [ 0.7896469832012344, -1.0058544461229066e-11, 0 ] ], [ [ 0, 0, -1.0058628388190231e-11 ], [ 0, 0, 0.7896469831847388 ], [ -1.0058526478356917e-11, 0.7896469831847388, 0 ] ], [ [ 0.7896469832012344, -1.0058566018327298e-11, 0 ], [ -1.0058526478356917e-11, 0.7896469831847388, 0 ], [ 0, 0, 0.40466025250913534 ] ] ] } },{ "nsites": 42, "MP_id": "mp-16855", "formula": "K3Ta3Si2O13", "crystal_system": "hexagonal", "point_group": "-6m2", "space_group": "P-62m", "space_group_number": 189, "input_params": { "structure": "# generated using pymatgen\ndata_K3Ta3Si2O13\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.06600000\n_cell_length_b 9.06600000\n_cell_length_c 7.87300000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K3Ta3Si2O13\n_chemical_formula_sum 'K6 Ta6 Si4 O26'\n_cell_volume 560.40540143\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.41400000 0.41400000 0.50000000 1\n K K1 1 0.00000000 0.58600000 0.50000000 1\n K K2 1 0.60999999 0.00000000 0.00000000 1\n K K3 1 0.39000001 0.39000001 0.00000000 1\n K K4 1 0.58600000 0.00000000 0.50000000 1\n K K5 1 0.00000000 0.60999999 0.00000000 1\n Ta Ta6 1 0.23899999 0.00000000 0.24900000 1\n Ta Ta7 1 0.00000000 0.23899999 0.75100000 1\n Ta Ta8 1 0.00000000 0.23899999 0.24900000 1\n Ta Ta9 1 0.76100001 0.76100001 0.24900000 1\n Ta Ta10 1 0.23899999 0.00000000 0.75100000 1\n Ta Ta11 1 0.76100001 0.76100001 0.75100000 1\n Si Si12 1 0.66666667 0.33333333 0.20800000 1\n Si Si13 1 0.66666667 0.33333333 0.79200000 1\n Si Si14 1 0.33333333 0.66666667 0.79200000 1\n Si Si15 1 0.33333333 0.66666667 0.20800000 1\n O O16 1 0.00000000 0.24200001 0.50000000 1\n O O17 1 0.75799999 0.75799999 0.50000000 1\n O O18 1 0.24200001 0.00000000 0.50000000 1\n O O19 1 0.50000000 0.67600000 0.28900000 1\n O O20 1 0.32400000 0.82399999 0.28900000 1\n O O21 1 0.17600001 0.50000000 0.28900000 1\n O O22 1 0.50000000 0.17600001 0.71100000 1\n O O23 1 0.17600001 0.50000000 0.71100000 1\n O O24 1 0.50000000 0.67600000 0.71100000 1\n O O25 1 0.32400000 0.82399999 0.71100000 1\n O O26 1 0.67600000 0.50000000 0.28900000 1\n O O27 1 0.82399999 0.32400000 0.28900000 1\n O O28 1 0.82399999 0.32400000 0.71100000 1\n O O29 1 0.67600000 0.50000000 0.71100000 1\n O O30 1 0.50000000 0.17600001 0.28900000 1\n O O31 1 0.81099999 0.00000000 0.74000000 1\n O O32 1 0.33333333 0.66666667 0.00000000 1\n O O33 1 0.66666667 0.33333333 0.00000000 1\n O O34 1 0.26199999 0.00000000 0.00000000 1\n O O35 1 0.73800001 0.73800001 0.00000000 1\n O O36 1 0.00000000 0.26199999 0.00000000 1\n O O37 1 0.81099999 0.00000000 0.26000000 1\n O O38 1 0.18900001 0.18900001 0.74000000 1\n O O39 1 0.00000000 0.81099999 0.74000000 1\n O O40 1 0.00000000 0.81099999 0.26000000 1\n O O41 1 0.18900001 0.18900001 0.26000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 5 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "61ae21bc5ac1cb7e98efd27bc088f0ac", "c43b6e679740ef26375b1564b7e28ec5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.02908829621386, 0, 0 ], [ -4.440892098500626e-16, 4.029088296217975, 0 ], [ 0, 0, 4.825811743234181 ] ], "dte": [ [ [ 1.5774048733874224e-12, -1.7877260511365216, 0 ], [ -1.7877260511365218, 5.260236690673992e-13, 0 ], [ 0, 0, 0 ] ], [ [ -1.787726051136522, 5.264677582772492e-13, 0 ], [ 5.265787805797117e-13, 1.7877260511377364, 0 ], [ 0, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 44, "MP_id": "mp-13979", "formula": "Ca2Nb2O7", "crystal_system": "monoclinic", "point_group": "2", "space_group": "P2_1", "space_group_number": 4, "input_params": { "structure": "# generated using pymatgen\ndata_Ca2Nb2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.69700000\n_cell_length_b 5.50200000\n_cell_length_c 13.38500000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 98.33999997\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2Nb2O7\n_chemical_formula_sum 'Ca8 Nb8 O28'\n_cell_volume 560.84548230\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.22850000 0.24010000 0.91060000 1\n Ca Ca1 1 0.77150000 0.74010000 0.08940000 1\n Ca Ca2 1 0.14050000 0.65680000 0.56810000 1\n Ca Ca3 1 0.85950000 0.15680000 0.43190000 1\n Ca Ca4 1 0.71840000 0.25000000 0.87980000 1\n Ca Ca5 1 0.28160000 0.75000000 0.12020000 1\n Ca Ca6 1 0.64280000 0.72330000 0.60260000 1\n Ca Ca7 1 0.35720000 0.22330000 0.39740000 1\n Nb Nb8 1 0.47430000 0.73980000 0.88302000 1\n Nb Nb9 1 0.52570000 0.23980000 0.11698000 1\n Nb Nb10 1 0.41239000 0.21420000 0.67439000 1\n Nb Nb11 1 0.58761000 0.71420000 0.32561000 1\n Nb Nb12 1 0.96768000 0.73880000 0.88464000 1\n Nb Nb13 1 0.03232000 0.23880000 0.11536000 1\n Nb Nb14 1 0.92168000 0.21860000 0.67701000 1\n Nb Nb15 1 0.07832000 0.71860000 0.32299000 1\n O O16 1 0.07210000 0.44500000 0.40280000 1\n O O17 1 0.92790000 0.94500000 0.59720000 1\n O O18 1 0.01830000 0.55200000 0.18010000 1\n O O19 1 0.98170000 0.05200000 0.81990000 1\n O O20 1 0.32630000 0.65300000 0.30180000 1\n O O21 1 0.67370000 0.15300000 0.69820000 1\n O O22 1 0.27170000 0.33500000 0.08620000 1\n O O23 1 0.72830000 0.83500000 0.91380000 1\n O O24 1 0.13260000 0.93600000 0.42700000 1\n O O25 1 0.86740000 0.43600000 0.57300000 1\n O O26 1 0.11550000 0.04300000 0.22470000 1\n O O27 1 0.88450000 0.54300000 0.77530000 1\n O O28 1 0.04720000 0.96400000 0.01970000 1\n O O29 1 0.95280000 0.46400000 0.98030000 1\n O O30 1 0.63160000 0.42400000 0.38520000 1\n O O31 1 0.36840000 0.92400000 0.61480000 1\n O O32 1 0.53640000 0.46600000 0.98000000 1\n O O33 1 0.46360000 0.96600000 0.02000000 1\n O O34 1 0.50150000 0.54600000 0.77250000 1\n O O35 1 0.49850000 0.04600000 0.22750000 1\n O O36 1 0.41110000 0.41700000 0.56250000 1\n O O37 1 0.58890000 0.91700000 0.43750000 1\n O O38 1 0.22370000 0.67500000 0.89170000 1\n O O39 1 0.77630000 0.17500000 0.10830000 1\n O O40 1 0.17340000 0.31700000 0.69730000 1\n O O41 1 0.82660000 0.81700000 0.30270000 1\n O O42 1 0.42940000 0.05500000 0.82140000 1\n O O43 1 0.57060000 0.55500000 0.17860000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 4, 6, 3 ], "pseudopotential_md5": [ "50b0346df8142885c905516f5c91f0f7", "25c7cdfeba6cdcb245218a1c435aa626", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 5.1429395707696255, 0, -0.007247941347617679 ], [ 0, 4.970429009843424, 0 ], [ -0.007247941347617859, 0, 4.521966554886912 ] ], "dte": [ [ [ 0, 2.0577893205543445, 0 ], [ 2.0577893205543445, 0, 0.012361110337475941 ], [ 0, 0.012361110337475941, 0 ] ], [ [ 2.0577893205543445, 0, 0.012361110337475978 ], [ 0, 7.989194130304153, 0 ], [ 0.012361110337475913, 0, 1.1649071171507082 ] ], [ [ 0, 0.012361110337475934, 0 ], [ 0.012361110337475917, 0, 1.1649071171507082 ], [ 0, 1.1649071171507082, 0 ] ] ] } },{ "nsites": 42, "MP_id": "mp-650960", "formula": "Hf(ClO4)4", "crystal_system": "monoclinic", "point_group": "m", "space_group": "Cc", "space_group_number": 9, "input_params": { "structure": "# generated using pymatgen\ndata_Hf(ClO4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.55837679\n_cell_length_b 7.55837679\n_cell_length_c 13.16100000\n_cell_angle_alpha 75.02355687\n_cell_angle_beta 75.02355687\n_cell_angle_gamma 63.37838866\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf(ClO4)4\n_chemical_formula_sum 'Hf2 Cl8 O32'\n_cell_volume 640.41764138\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cl Cl0 1 0.70400000 0.15400000 0.42800000 1\n Cl Cl1 1 0.40400000 0.99800000 0.16500000 1\n Cl Cl2 1 0.74200000 0.36400000 0.99800000 1\n Cl Cl3 1 0.55900000 0.04900000 0.76500000 1\n Cl Cl4 1 0.36400000 0.74200000 0.49800000 1\n Cl Cl5 1 0.15400000 0.70400000 0.92800000 1\n Cl Cl6 1 0.99800000 0.40400000 0.66500000 1\n Cl Cl7 1 0.04900000 0.55900000 0.26500000 1\n Hf Hf8 1 0.40250000 0.34610000 0.59310000 1\n Hf Hf9 1 0.34610000 0.40250000 0.09310000 1\n O O10 1 0.59700000 0.32300000 0.96700000 1\n O O11 1 0.26200000 0.94200000 0.24100000 1\n O O12 1 0.84600000 0.57400000 0.62400000 1\n O O13 1 0.04700000 0.47900000 0.18000000 1\n O O14 1 0.33000000 0.14200000 0.06200000 1\n O O15 1 0.26000000 0.72200000 0.00900000 1\n O O16 1 0.50500000 0.99100000 0.86100000 1\n O O17 1 0.56100000 0.25900000 0.73100000 1\n O O18 1 0.44800000 0.61400000 0.59900000 1\n O O19 1 0.94500000 0.83100000 0.94800000 1\n O O20 1 0.72200000 0.26000000 0.50900000 1\n O O21 1 0.70800000 0.31600000 0.32300000 1\n O O22 1 0.92600000 0.19600000 0.02900000 1\n O O23 1 0.32300000 0.59700000 0.46700000 1\n O O24 1 0.47300000 0.12700000 0.20900000 1\n O O25 1 0.52800000 0.76400000 0.42300000 1\n O O26 1 0.14200000 0.33000000 0.56200000 1\n O O27 1 0.93300000 0.75700000 0.26000000 1\n O O28 1 0.20600000 0.47000000 0.96300000 1\n O O29 1 0.57400000 0.84600000 0.12400000 1\n O O30 1 0.61400000 0.44800000 0.09900000 1\n O O31 1 0.19600000 0.92600000 0.52900000 1\n O O32 1 0.25900000 0.56100000 0.23100000 1\n O O33 1 0.99100000 0.50500000 0.36100000 1\n O O34 1 0.83100000 0.94500000 0.44800000 1\n O O35 1 0.76400000 0.52800000 0.92300000 1\n O O36 1 0.31600000 0.70800000 0.82300000 1\n O O37 1 0.47900000 0.04700000 0.68000000 1\n O O38 1 0.47000000 0.20600000 0.46300000 1\n O O39 1 0.75700000 0.93300000 0.76000000 1\n O O40 1 0.94200000 0.26200000 0.74100000 1\n O O41 1 0.12700000 0.47300000 0.70900000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 5, 3 ], "pseudopotential_md5": [ "4639aca3c71f2d7b4f16ff36478bfd25", "265c8be12185883798f1f720570796cc", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.248082401737924, 0, 0.1450918132301695 ], [ -1.3867389311050155e-17, 2.4618136781084963, 4.35046913828281e-17 ], [ 0.14509181323016962, 5.551115123125783e-17, 2.399854241716009 ] ], "dte": [ [ [ 0.07729403948740035, 0, 0.012708394497551161 ], [ 0, -0.10849023974200107, 0 ], [ 0.012708394497551094, 0, 0.020910841471294496 ] ], [ [ 0, -0.10849023974200105, 0 ], [ -0.10849023974200103, 0, -0.7032470590201251 ], [ 0, -0.703247059020125, 0 ] ], [ [ 0.012708394497551094, 0, 0.02091084147129451 ], [ 0, -0.7032470590201251, 0 ], [ 0.020910841471294545, 0, -0.5534004558827678 ] ] ] } },{ "nsites": 46, "MP_id": "mp-27229", "formula": "Sb6S2O15", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Ccc2", "space_group_number": 37, "input_params": { "structure": "# generated using pymatgen\ndata_Sb6S2O15\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.87600000\n_cell_length_b 11.26534351\n_cell_length_c 11.26534351\n_cell_angle_alpha 115.19726413\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb6S2O15\n_chemical_formula_sum 'Sb12 S4 O30'\n_cell_volume 674.75482647\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O0 1 0.33730000 0.66410000 0.48850000 1\n O O1 1 0.33730000 0.33590000 0.51150000 1\n O O2 1 0.83730000 0.51150000 0.33590000 1\n O O3 1 0.83730000 0.48850000 0.66410000 1\n O O4 1 0.29890000 0.76680000 0.34200000 1\n O O5 1 0.29890000 0.23320000 0.65800000 1\n O O6 1 0.79890000 0.65800000 0.23320000 1\n O O7 1 0.79890000 0.34200000 0.76680000 1\n O O8 1 0.15000000 0.87000000 0.56060000 1\n O O9 1 0.15000000 0.13000000 0.43940000 1\n O O10 1 0.65000000 0.43940000 0.13000000 1\n O O11 1 0.65000000 0.56060000 0.87000000 1\n O O12 1 0.15480000 0.00000000 0.00000000 1\n O O13 1 0.65480000 0.00000000 0.00000000 1\n O O14 1 0.11290000 0.75860000 0.75680000 1\n O O15 1 0.11290000 0.24140000 0.24320000 1\n O O16 1 0.61290000 0.24320000 0.24140000 1\n O O17 1 0.61290000 0.75680000 0.75860000 1\n O O18 1 0.83000000 0.05200000 0.25400000 1\n O O19 1 0.83000000 0.94800000 0.74600000 1\n O O20 1 0.33000000 0.74600000 0.94800000 1\n O O21 1 0.33000000 0.25400000 0.05200000 1\n O O22 1 0.10700000 0.82770000 0.15810000 1\n O O23 1 0.10700000 0.17230000 0.84190000 1\n O O24 1 0.60700000 0.84190000 0.17230000 1\n O O25 1 0.60700000 0.15810000 0.82770000 1\n O O26 1 0.56040000 0.85900000 0.52400000 1\n O O27 1 0.56040000 0.14100000 0.47600000 1\n O O28 1 0.06040000 0.47600000 0.14100000 1\n O O29 1 0.06040000 0.52400000 0.85900000 1\n S S30 1 0.34110000 0.78890000 0.47810000 1\n S S31 1 0.34110000 0.21110000 0.52190000 1\n S S32 1 0.84110000 0.52190000 0.21110000 1\n S S33 1 0.84110000 0.47810000 0.78890000 1\n Sb Sb34 1 0.86837000 0.11426000 0.70044000 1\n Sb Sb35 1 0.86837000 0.88574000 0.29956000 1\n Sb Sb36 1 0.36837000 0.29956000 0.88574000 1\n Sb Sb37 1 0.36837000 0.70044000 0.11426000 1\n Sb Sb38 1 0.38646000 0.37725000 0.24705000 1\n Sb Sb39 1 0.38646000 0.62275000 0.75295000 1\n Sb Sb40 1 0.88646000 0.75295000 0.62275000 1\n Sb Sb41 1 0.88646000 0.24705000 0.37725000 1\n Sb Sb42 1 0.50000000 0.95823000 0.82611000 1\n Sb Sb43 1 0.50000000 0.04177000 0.17389000 1\n Sb Sb44 1 0.00000000 0.17389000 0.04177000 1\n Sb Sb45 1 0.00000000 0.82611000 0.95823000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 3, 3 ], "pseudopotential_md5": [ "6a67bb186574a0a5520a65058db4c223", "d04d977d2ded0820968bcc89f46eb36a", "f8f61f2b53a4efa1d1e5aa3360537152" ] }, "dte_output": { "eps_inf": [ [ 4.098336778278598, 0, 0 ], [ 0, 4.4408681400441825, 0 ], [ 0, 0, 4.5410865055404015 ] ], "dte": [ [ [ 0, 0, 1.9279440497851013 ], [ 0, 0, 0 ], [ 1.9279440497851013, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 2.9891270782189414 ], [ 0, 2.9891270782189405, 0 ] ], [ [ 1.9279440497851013, 0, 0 ], [ 0, 2.9891270782189405, 0 ], [ 0, 0, 2.3127141523014045 ] ] ] } },{ "nsites": 40, "MP_id": "mp-761252", "formula": "RbPH3O4F", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pna2_1", "space_group_number": 33, "input_params": { "structure": "# generated using pymatgen\ndata_RbPH3O4F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.17400100\n_cell_length_b 4.65991500\n_cell_length_c 12.09174900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbPH3O4F\n_chemical_formula_sum 'Rb4 P4 H12 O16 F4'\n_cell_volume 516.92305414\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.84537100 0.63217200 0.69902000 1\n Rb Rb1 1 0.65462900 0.13217200 0.19902000 1\n Rb Rb2 1 0.34537100 0.86782800 0.69902000 1\n Rb Rb3 1 0.15462900 0.36782800 0.19902000 1\n P P4 1 0.97788600 0.92028100 0.95548700 1\n P P5 1 0.52211400 0.42028100 0.45548700 1\n P P6 1 0.47788600 0.57971900 0.95548700 1\n P P7 1 0.02211400 0.07971900 0.45548700 1\n H H8 1 0.89673500 0.36333200 0.99296900 1\n H H9 1 0.89916800 0.75150500 0.29517400 1\n H H10 1 0.78669400 0.18349400 0.48971300 1\n H H11 1 0.71330600 0.68349400 0.98971300 1\n H H12 1 0.60083200 0.25150500 0.79517400 1\n H H13 1 0.60326500 0.86333200 0.49296900 1\n H H14 1 0.39673500 0.13666800 0.99296900 1\n H H15 1 0.39916800 0.74849500 0.29517400 1\n H H16 1 0.28669400 0.31650600 0.48971300 1\n H H17 1 0.21330600 0.81650600 0.98971300 1\n H H18 1 0.10083200 0.24849500 0.79517400 1\n H H19 1 0.10326500 0.63666800 0.49296900 1\n O O20 1 0.97472200 0.96484200 0.34418200 1\n O O21 1 0.90167900 0.16243200 0.02856800 1\n O O22 1 0.88781200 0.18422600 0.52775400 1\n O O23 1 0.87074400 0.66842400 0.94755400 1\n O O24 1 0.62925600 0.16842400 0.44755400 1\n O O25 1 0.61218800 0.68422600 0.02775400 1\n O O26 1 0.59832100 0.66243200 0.52856800 1\n O O27 1 0.52527800 0.46484200 0.84418200 1\n O O28 1 0.47472200 0.53515800 0.34418200 1\n O O29 1 0.40167900 0.33756800 0.02856800 1\n O O30 1 0.38781200 0.31577400 0.52775400 1\n O O31 1 0.37074400 0.83157600 0.94755400 1\n O O32 1 0.12925600 0.33157600 0.44755400 1\n O O33 1 0.11218800 0.81577400 0.02775400 1\n O O34 1 0.09832100 0.83756800 0.52856800 1\n O O35 1 0.02527800 0.03515800 0.84418200 1\n F F36 1 0.84369800 0.60101900 0.24761000 1\n F F37 1 0.65630200 0.10101900 0.74761000 1\n F F38 1 0.34369800 0.89898100 0.24761000 1\n F F39 1 0.15630200 0.39898100 0.74761000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 4, 7, 3 ], "pseudopotential_md5": [ "a21faa11481294a715e109d32908b245", "8f0c7b8a958a80a8fb54c5edbccaafb8", "0fc3e6344aabf33cd3c7209e54d0eebd", "6a67bb186574a0a5520a65058db4c223", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 2.244942824954496, 0, 0 ], [ 0, 2.2767104519492287, 0 ], [ 0, 0, 2.1534196894096924 ] ], "dte": [ [ [ 0, 0, 0.06708999786672395 ], [ 0, 0, 0 ], [ 0.06708999786672397, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -0.03704214049425679 ], [ 0, -0.03704214049425679, 0 ] ], [ [ 0.06708999786672397, 0, 0 ], [ 0, -0.03704214049425679, 0 ], [ 0, 0, -0.061504504325937785 ] ] ] } },{ "nsites": 40, "MP_id": "mp-780075", "formula": "Hf2N2O", "crystal_system": "triclinic", "point_group": "1", "space_group": "P1", "space_group_number": 1, "input_params": { "structure": "# generated using pymatgen\ndata_Hf2N2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.71559749\n_cell_length_b 8.72595882\n_cell_length_c 8.73349854\n_cell_angle_alpha 109.32036827\n_cell_angle_beta 109.47209568\n_cell_angle_gamma 109.39714552\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf2N2O\n_chemical_formula_sum 'Hf16 N16 O8'\n_cell_volume 512.70930502\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.49593900 0.00281300 0.00789700 1\n Hf Hf1 1 0.28268200 0.24204400 0.02618600 1\n Hf Hf2 1 0.24334200 0.02817500 0.28452200 1\n Hf Hf3 1 0.75124900 0.45627200 0.21272700 1\n Hf Hf4 1 0.52376900 0.28006100 0.74614000 1\n Hf Hf5 1 0.03488500 0.78915800 0.75729700 1\n Hf Hf6 1 0.50578000 0.51365300 0.51606700 1\n Hf Hf7 1 0.01442600 0.50588800 0.00345900 1\n Hf Hf8 1 0.79248300 0.25121800 0.53316200 1\n Hf Hf9 1 0.00119900 0.00809600 0.50056300 1\n Hf Hf10 1 0.21654900 0.74747200 0.45655000 1\n Hf Hf11 1 0.46410500 0.71759200 0.24892600 1\n Hf Hf12 1 0.96457200 0.21720000 0.25537900 1\n Hf Hf13 1 0.25041200 0.53447200 0.79107900 1\n Hf Hf14 1 0.75044100 0.96134700 0.70692500 1\n Hf Hf15 1 0.71365100 0.75149700 0.96536400 1\n N N16 1 0.27375000 0.03180100 0.54547900 1\n N N17 1 0.49314000 0.23273600 0.95799700 1\n N N18 1 0.00821600 0.46386000 0.23578600 1\n N N19 1 0.03469300 0.04512000 0.77114100 1\n N N20 1 0.22927000 0.45410600 0.99188400 1\n N N21 1 0.96482800 0.95263700 0.22241100 1\n N N22 1 0.46200900 0.73390000 0.51071000 1\n N N23 1 0.72458000 0.23539500 0.27161700 1\n N N24 1 0.98748500 0.53303100 0.76142700 1\n N N25 1 0.77131400 0.72857900 0.73773800 1\n N N26 1 0.23720800 0.77181600 0.22401600 1\n N N27 1 0.04809200 0.27343700 0.53218500 1\n N N28 1 0.45298000 0.48347900 0.72442700 1\n N N29 1 0.26196500 0.98760100 0.03501000 1\n N N30 1 0.72752900 0.96787300 0.45670000 1\n N N31 1 0.51239700 0.77522000 0.04300400 1\n O O32 1 0.73754700 0.01355700 0.96228700 1\n O O33 1 0.55046300 0.51192500 0.27816800 1\n O O34 1 0.75581800 0.22684600 0.77380100 1\n O O35 1 0.95057500 0.72280000 0.46495000 1\n O O36 1 0.23241200 0.27532600 0.26290300 1\n O O37 1 0.77298500 0.54611800 0.01142400 1\n O O38 1 0.53475700 0.26163800 0.48702200 1\n O O39 1 0.27050500 0.76424200 0.72567500 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "265c8be12185883798f1f720570796cc", "e138216fe41ba3e27e637b05d9f4fd1d", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 7.0364380509546605, 0.058355712230392695, 0.12364349198032687 ], [ 0.05835571223039038, 7.17334019171419, -0.04442904765786787 ], [ 0.12364349198032665, -0.044429047657868814, 7.039471076583448 ] ], "dte": [ [ [ -1.1677937668869602, -0.25450257104193097, 0.07645050766969566 ], [ -0.2545025710419311, -0.6021819041189697, 0.799052188109126 ], [ 0.07645050766969552, 0.7990521881091258, -0.0070485050316965725 ] ], [ [ -0.25450257104193097, -0.6021819041189695, 0.799052188109126 ], [ -0.6021819041189699, 0.9702293714390513, -0.4470242519793199 ], [ 0.7990521881091258, -0.44702425197931955, -0.4151235010506939 ] ], [ [ 0.07645050766969552, 0.7990521881091258, -0.007048505031696546 ], [ 0.799052188109126, -0.44702425197931944, -0.415123501050694 ], [ -0.0070485050316965335, -0.4151235010506941, -0.5178504883791458 ] ] ] } },{ "nsites": 40, "MP_id": "mp-559053", "formula": "NaY(SeO3)2", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pna2_1", "space_group_number": 33, "input_params": { "structure": "# generated using pymatgen\ndata_NaY(SeO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.76500000\n_cell_length_b 8.52500000\n_cell_length_c 5.39700000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaY(SeO3)2\n_chemical_formula_sum 'Na4 Y4 Se8 O24'\n_cell_volume 587.31031013\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.61940000 0.99310000 0.78510000 1\n Na Na1 1 0.11940000 0.50690000 0.78510000 1\n Na Na2 1 0.38060000 0.00690000 0.28510000 1\n Na Na3 1 0.88060000 0.49310000 0.28510000 1\n Y Y4 1 0.08508000 0.17579000 0.25020000 1\n Y Y5 1 0.91492000 0.82421000 0.75020000 1\n Y Y6 1 0.41492000 0.67579000 0.75020000 1\n Y Y7 1 0.58508000 0.32421000 0.25020000 1\n Se Se8 1 0.20358000 0.96945000 0.75310000 1\n Se Se9 1 0.29642000 0.46945000 0.25310000 1\n Se Se10 1 0.41944000 0.26504000 0.79840000 1\n Se Se11 1 0.58056000 0.73496000 0.29840000 1\n Se Se12 1 0.70358000 0.53055000 0.75310000 1\n Se Se13 1 0.08056000 0.76504000 0.29840000 1\n Se Se14 1 0.79642000 0.03055000 0.25310000 1\n Se Se15 1 0.91944000 0.23496000 0.79840000 1\n O O16 1 0.48500000 0.15040000 0.99320000 1\n O O17 1 0.79820000 0.87460000 0.05610000 1\n O O18 1 0.67320000 0.09390000 0.20140000 1\n O O19 1 0.51680000 0.56460000 0.37600000 1\n O O20 1 0.52530000 0.78370000 0.02020000 1\n O O21 1 0.51500000 0.84960000 0.49320000 1\n O O22 1 0.28580000 0.54860000 0.53460000 1\n O O23 1 0.29820000 0.62540000 0.05610000 1\n O O24 1 0.02530000 0.71630000 0.02020000 1\n O O25 1 0.32680000 0.90610000 0.70140000 1\n O O26 1 0.21420000 0.04860000 0.03460000 1\n O O27 1 0.47470000 0.21630000 0.52020000 1\n O O28 1 0.82680000 0.59390000 0.70140000 1\n O O29 1 0.17320000 0.40610000 0.20140000 1\n O O30 1 0.98500000 0.34960000 0.99320000 1\n O O31 1 0.01680000 0.93540000 0.37600000 1\n O O32 1 0.70180000 0.37460000 0.55610000 1\n O O33 1 0.48320000 0.43540000 0.87600000 1\n O O34 1 0.01500000 0.65040000 0.49320000 1\n O O35 1 0.71420000 0.45140000 0.03460000 1\n O O36 1 0.20180000 0.12540000 0.55610000 1\n O O37 1 0.78580000 0.95140000 0.53460000 1\n O O38 1 0.97470000 0.28370000 0.52020000 1\n O O39 1 0.98320000 0.06460000 0.87600000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 3, 4, 7 ], "pseudopotential_md5": [ "46c0edc0dbb85158a81fb84cd55fe3e3", "673c079459e78b6175bf666abf132fe6", "fa0729850e676065240795e36d739da6", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.2257811711489826, 0, 0 ], [ 0, 3.2610140029867973, 0 ], [ 0, 0, 3.645173094744909 ] ], "dte": [ [ [ 0, 0, -0.16468928096413857 ], [ 0, 0, 0 ], [ -0.16468928096413857, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0.27733144495352136 ], [ 0, 0.2773314449535214, 0 ] ], [ [ -0.16468928096413857, 0, 0 ], [ 0, 0.27733144495352136, 0 ], [ 0, 0, 1.458473113049438 ] ] ] } },{ "nsites": 50, "MP_id": "mp-866665", "formula": "LiMgB3(H9N)2", "crystal_system": "hexagonal", "point_group": "6", "space_group": "P6_3", "space_group_number": 173, "input_params": { "structure": "# generated using pymatgen\ndata_LiMgB3(H9N)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.66135273\n_cell_length_b 7.66135273\n_cell_length_c 7.81158600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMgB3(H9N)2\n_chemical_formula_sum 'Li2 Mg2 B6 H36 N4'\n_cell_volume 397.08251628\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.00000000 0.00000000 0.79199400 1\n Li Li1 1 0.00000000 0.00000000 0.29199400 1\n Mg Mg2 1 0.66666667 0.33333333 0.52258200 1\n Mg Mg3 1 0.33333333 0.66666667 0.02258200 1\n B B4 1 0.95096800 0.69554600 0.52892800 1\n B B5 1 0.74457800 0.04903200 0.52892800 1\n B B6 1 0.30445400 0.25542200 0.52892800 1\n B B7 1 0.04903200 0.30445400 0.02892800 1\n B B8 1 0.25542200 0.95096800 0.02892800 1\n B B9 1 0.69554600 0.74457800 0.02892800 1\n H H10 1 0.95433100 0.20053900 0.90705700 1\n H H11 1 0.79946100 0.75379200 0.90705700 1\n H H12 1 0.24620800 0.04566900 0.90705700 1\n H H13 1 0.69553300 0.46940100 0.84301900 1\n H H14 1 0.77386800 0.30446700 0.84301900 1\n H H15 1 0.53059900 0.22613200 0.84301900 1\n H H16 1 0.31815900 0.53543700 0.70251200 1\n H H17 1 0.21727800 0.68184100 0.70251200 1\n H H18 1 0.46456300 0.78272200 0.70251200 1\n H H19 1 0.01625500 0.78222900 0.66501800 1\n H H20 1 0.21777100 0.23402600 0.66501800 1\n H H21 1 0.76597400 0.98374500 0.66501800 1\n H H22 1 0.97398000 0.54747700 0.52828300 1\n H H23 1 0.45252300 0.42650300 0.52828300 1\n H H24 1 0.57349700 0.02602000 0.52828300 1\n H H25 1 0.77283300 0.64657400 0.51455600 1\n H H26 1 0.87374100 0.22716700 0.51455600 1\n H H27 1 0.35342600 0.12625900 0.51455600 1\n H H28 1 0.04566900 0.79946100 0.40705700 1\n H H29 1 0.20053900 0.24620800 0.40705700 1\n H H30 1 0.75379200 0.95433100 0.40705700 1\n H H31 1 0.30446700 0.53059900 0.34301900 1\n H H32 1 0.22613200 0.69553300 0.34301900 1\n H H33 1 0.46940100 0.77386800 0.34301900 1\n H H34 1 0.68184100 0.46456300 0.20251200 1\n H H35 1 0.78272200 0.31815900 0.20251200 1\n H H36 1 0.53543700 0.21727800 0.20251200 1\n H H37 1 0.98374500 0.21777100 0.16501800 1\n H H38 1 0.78222900 0.76597400 0.16501800 1\n H H39 1 0.23402600 0.01625500 0.16501800 1\n H H40 1 0.02602000 0.45252300 0.02828300 1\n H H41 1 0.54747700 0.57349700 0.02828300 1\n H H42 1 0.42650300 0.97398000 0.02828300 1\n H H43 1 0.22716700 0.35342600 0.01455600 1\n H H44 1 0.12625900 0.77283300 0.01455600 1\n H H45 1 0.64657400 0.87374100 0.01455600 1\n N N46 1 0.66666667 0.33333333 0.79296900 1\n N N47 1 0.33333333 0.66666667 0.75227600 1\n N N48 1 0.33333333 0.66666667 0.29296900 1\n N N49 1 0.66666667 0.33333333 0.25227600 1\n", "ecut": 42, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "95920038c34b571d4602d3c8edc376fd", "68e56088aa70f21e7fa64900e21985d4", "a56ac0da7a5d90a8a4b533ffd7c59980", "0fc3e6344aabf33cd3c7209e54d0eebd", "e138216fe41ba3e27e637b05d9f4fd1d" ] }, "dte_output": { "eps_inf": [ [ 2.6785607159794163, -6.693893450545304e-12, 0 ], [ -6.693756660069994e-12, 2.678560715987066, 0 ], [ 0, 0, 2.63184177600072 ] ], "dte": [ [ [ 0, 0, 0.06902574112530781 ], [ 0, 0, -8.05796805286954e-13 ], [ 0.06902574112530785, -8.05796805286954e-13, 0 ] ], [ [ 0, 0, -8.057901971814173e-13 ], [ 0, 0, 0.06902574112500985 ], [ -8.0578918555845e-13, 0.06902574112500985, 0 ] ], [ [ 0.06902574112530785, -8.05794576654591e-13, 0 ], [ -8.057963058502776e-13, 0.06902574112500987, 0 ], [ 0, 0, -0.06930994330946544 ] ] ] } },{ "nsites": 48, "MP_id": "mp-560721", "formula": "NaCaBeSi2O6F", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_NaCaBeSi2O6F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.40100000\n_cell_length_b 7.42000000\n_cell_length_c 9.93900000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaCaBeSi2O6F\n_chemical_formula_sum 'Na4 Ca4 Be4 Si8 O24 F4'\n_cell_volume 545.80435938\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.56700000 0.64650000 0.49410000 1\n Na Na1 1 0.93300000 0.35350000 0.99410000 1\n Na Na2 1 0.43300000 0.14650000 0.00590000 1\n Na Na3 1 0.06700000 0.85350000 0.50590000 1\n Ca Ca4 1 0.60500000 0.67350000 0.01060000 1\n Ca Ca5 1 0.89500000 0.32650000 0.51060000 1\n Ca Ca6 1 0.39500000 0.17350000 0.48940000 1\n Ca Ca7 1 0.10500000 0.82650000 0.98940000 1\n Be Be8 1 0.89090000 0.62680000 0.78260000 1\n Be Be9 1 0.39090000 0.87320000 0.21740000 1\n Be Be10 1 0.10910000 0.12680000 0.71740000 1\n Be Be11 1 0.60910000 0.37320000 0.28260000 1\n Si Si12 1 0.60800000 0.34920000 0.77350000 1\n Si Si13 1 0.75940000 0.98680000 0.75070000 1\n Si Si14 1 0.89200000 0.65080000 0.27350000 1\n Si Si15 1 0.74060000 0.01320000 0.25070000 1\n Si Si16 1 0.10800000 0.15080000 0.22650000 1\n Si Si17 1 0.39200000 0.84920000 0.72650000 1\n Si Si18 1 0.25940000 0.51320000 0.24930000 1\n Si Si19 1 0.24060000 0.48680000 0.74930000 1\n O O20 1 0.40870000 0.40000000 0.83730000 1\n O O21 1 0.83830000 0.83080000 0.84760000 1\n O O22 1 0.66180000 0.15160000 0.83810000 1\n O O23 1 0.16170000 0.33080000 0.65240000 1\n O O24 1 0.59130000 0.90000000 0.66270000 1\n O O25 1 0.58700000 0.92540000 0.15740000 1\n O O26 1 0.83820000 0.84840000 0.33810000 1\n O O27 1 0.91300000 0.07460000 0.65740000 1\n O O28 1 0.16180000 0.34840000 0.16190000 1\n O O29 1 0.90870000 0.10000000 0.16270000 1\n O O30 1 0.08700000 0.57460000 0.84260000 1\n O O31 1 0.25790000 0.99630000 0.66230000 1\n O O32 1 0.09130000 0.60000000 0.33730000 1\n O O33 1 0.24210000 0.00370000 0.16230000 1\n O O34 1 0.60520000 0.33930000 0.61710000 1\n O O35 1 0.10520000 0.16070000 0.38290000 1\n O O36 1 0.74210000 0.49630000 0.83770000 1\n O O37 1 0.39480000 0.83930000 0.88290000 1\n O O38 1 0.41300000 0.42540000 0.34260000 1\n O O39 1 0.75790000 0.50370000 0.33770000 1\n O O40 1 0.66170000 0.16920000 0.34760000 1\n O O41 1 0.33820000 0.65160000 0.66190000 1\n O O42 1 0.89480000 0.66070000 0.11710000 1\n O O43 1 0.33830000 0.66920000 0.15240000 1\n F F44 1 0.39790000 0.86850000 0.37530000 1\n F F45 1 0.60210000 0.36850000 0.12470000 1\n F F46 1 0.10210000 0.13150000 0.87530000 1\n F F47 1 0.89790000 0.63150000 0.62470000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 4, 4, 3 ], "pseudopotential_md5": [ "46c0edc0dbb85158a81fb84cd55fe3e3", "50b0346df8142885c905516f5c91f0f7", "71eb38186aae5de00092c739eca2551f", "c43b6e679740ef26375b1564b7e28ec5", "6a67bb186574a0a5520a65058db4c223", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 2.706880839792806, 0, 0 ], [ 0, 2.6853487762923525, 0 ], [ 0, 0, 2.609030608425731 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 0.08793422642876307 ], [ 0, 0.08793422642876307, 0 ] ], [ [ 0, 0, 0.08793422642876307 ], [ 0, 0, 0 ], [ 0.08793422642876306, 0, 0 ] ], [ [ 0, 0.08793422642876307, 0 ], [ 0.08793422642876306, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 48, "MP_id": "mp-555880", "formula": "ZnBi2B2O7", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pba2", "space_group_number": 32, "input_params": { "structure": "# generated using pymatgen\ndata_ZnBi2B2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.82680000\n_cell_length_b 11.03290000\n_cell_length_c 4.88480000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnBi2B2O7\n_chemical_formula_sum 'Zn4 Bi8 B8 O28'\n_cell_volume 583.49425320\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.74020000 0.24070000 0.07140000 1\n Zn Zn1 1 0.24020000 0.25930000 0.07140000 1\n Zn Zn2 1 0.25980000 0.75930000 0.07140000 1\n Zn Zn3 1 0.75980000 0.74070000 0.07140000 1\n Bi Bi4 1 0.31880000 0.03340000 0.57700000 1\n Bi Bi5 1 0.51590000 0.31260000 0.58000000 1\n Bi Bi6 1 0.48410000 0.68740000 0.58000000 1\n Bi Bi7 1 0.68120000 0.96660000 0.57700000 1\n Bi Bi8 1 0.98410000 0.81260000 0.58000000 1\n Bi Bi9 1 0.18120000 0.53340000 0.57700000 1\n Bi Bi10 1 0.81880000 0.46660000 0.57700000 1\n Bi Bi11 1 0.01590000 0.18740000 0.58000000 1\n B B12 1 0.51540000 0.87310000 0.12010000 1\n B B13 1 0.38500000 0.48020000 0.08180000 1\n B B14 1 0.98460000 0.37310000 0.12010000 1\n B B15 1 0.88500000 0.01980000 0.08180000 1\n B B16 1 0.01540000 0.62690000 0.12010000 1\n B B17 1 0.11500000 0.98020000 0.08180000 1\n B B18 1 0.61500000 0.51980000 0.08180000 1\n B B19 1 0.48460000 0.12690000 0.12010000 1\n O O20 1 0.50000000 0.50000000 0.96060000 1\n O O21 1 0.50000000 0.00000000 0.21190000 1\n O O22 1 0.19460000 0.91490000 0.93750000 1\n O O23 1 0.69460000 0.58510000 0.93750000 1\n O O24 1 0.19920000 0.17370000 0.73860000 1\n O O25 1 0.00000000 0.00000000 0.96060000 1\n O O26 1 0.48030000 0.14170000 0.82380000 1\n O O27 1 0.08590000 0.29970000 0.25130000 1\n O O28 1 0.51970000 0.85830000 0.82380000 1\n O O29 1 0.00000000 0.50000000 0.21190000 1\n O O30 1 0.30080000 0.67370000 0.73860000 1\n O O31 1 0.80540000 0.08510000 0.93750000 1\n O O32 1 0.30540000 0.41490000 0.93750000 1\n O O33 1 0.86910000 0.32750000 0.26940000 1\n O O34 1 0.13090000 0.67250000 0.26940000 1\n O O35 1 0.63520000 0.47540000 0.33380000 1\n O O36 1 0.86480000 0.97540000 0.33380000 1\n O O37 1 0.13520000 0.02460000 0.33380000 1\n O O38 1 0.58590000 0.20030000 0.25130000 1\n O O39 1 0.91410000 0.70030000 0.25130000 1\n O O40 1 0.98030000 0.35830000 0.82380000 1\n O O41 1 0.36480000 0.52460000 0.33380000 1\n O O42 1 0.69920000 0.32630000 0.73860000 1\n O O43 1 0.41410000 0.79970000 0.25130000 1\n O O44 1 0.01970000 0.64170000 0.82380000 1\n O O45 1 0.80080000 0.82630000 0.73860000 1\n O O46 1 0.36910000 0.17250000 0.26940000 1\n O O47 1 0.63090000 0.82750000 0.26940000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 3, 3, 7 ], "pseudopotential_md5": [ "b7208972faba33e3ca323724c93f623b", "5205ca6ceb0b9f71438cc255d5469edc", "a56ac0da7a5d90a8a4b533ffd7c59980", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.742258653128329, 0, 0 ], [ 0, 4.417777148179995, 0 ], [ 0, 0, 4.578374068038791 ] ], "dte": [ [ [ 0, 0, 0.126540766977323 ], [ 0, 0, 0 ], [ 0.126540766977323, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 1.352160829838875 ], [ 0, 1.352160829838875, 0 ] ], [ [ 0.126540766977323, 0, 0 ], [ 0, 1.3521608298388752, 0 ], [ 0, 0, 0.4250401231109799 ] ] ] } },{ "nsites": 46, "MP_id": "mp-557836", "formula": "Na5B2P3O13", "crystal_system": "monoclinic", "point_group": "2", "space_group": "P2_1", "space_group_number": 4, "input_params": { "structure": "# generated using pymatgen\ndata_Na5B2P3O13\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.71100000\n_cell_length_b 11.61800000\n_cell_length_c 7.68599950\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 115.16600029\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na5B2P3O13\n_chemical_formula_sum 'Na10 B4 P6 O26'\n_cell_volume 542.38256055\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.38131000 0.10212000 0.72282000 1\n Na Na1 1 0.47313000 0.33204000 0.50465000 1\n Na Na2 1 0.35035000 0.60768000 0.73479000 1\n Na Na3 1 0.90438000 0.23555000 0.96737000 1\n Na Na4 1 0.09562000 0.73555000 0.03263000 1\n Na Na5 1 0.95496000 0.33238000 0.49030000 1\n Na Na6 1 0.61869000 0.60212000 0.27718000 1\n Na Na7 1 0.04504000 0.83238000 0.50970000 1\n Na Na8 1 0.64965000 0.10768000 0.26521000 1\n Na Na9 1 0.52687000 0.83204000 0.49535000 1\n B B10 1 0.78882000 0.51280000 0.00370000 1\n B B11 1 0.13169000 0.46465000 0.99628000 1\n B B12 1 0.21118000 0.01280000 0.99630000 1\n B B13 1 0.86831000 0.96465000 0.00372000 1\n P P14 1 0.15636000 0.56283000 0.32075000 1\n P P15 1 0.84263000 0.57587000 0.69346000 1\n P P16 1 0.49881000 0.34858000 0.00993000 1\n P P17 1 0.50119000 0.84858000 0.99007000 1\n P P18 1 0.84364000 0.06283000 0.67925000 1\n P P19 1 0.15737000 0.07587000 0.30654000 1\n O O20 1 0.25156000 0.36574000 0.96984000 1\n O O21 1 0.73909000 0.02851000 0.82202000 1\n O O22 1 0.74213000 0.47849000 0.55960000 1\n O O23 1 0.73133000 0.59511000 0.83766000 1\n O O24 1 0.26091000 0.52851000 0.17798000 1\n O O25 1 0.90955000 0.05053000 0.16033000 1\n O O26 1 0.75127000 0.17988000 0.59688000 1\n O O27 1 0.07126000 0.92436000 0.00654000 1\n O O28 1 0.25787000 0.97849000 0.44040000 1\n O O29 1 0.74844000 0.86574000 0.03016000 1\n O O30 1 0.80915000 0.97136000 0.53402000 1\n O O31 1 0.83714000 0.68858000 0.59392000 1\n O O32 1 0.16286000 0.18858000 0.40608000 1\n O O33 1 0.49075000 0.77716000 0.14442000 1\n O O34 1 0.19085000 0.47136000 0.46598000 1\n O O35 1 0.92874000 0.42436000 0.99346000 1\n O O36 1 0.50925000 0.27716000 0.85558000 1\n O O37 1 0.24873000 0.67988000 0.40312000 1\n O O38 1 0.42453000 0.97686000 0.00338000 1\n O O39 1 0.90307000 0.58196000 0.18186000 1\n O O40 1 0.26867000 0.09511000 0.16234000 1\n O O41 1 0.36959000 0.80475000 0.78980000 1\n O O42 1 0.63041000 0.30475000 0.21020000 1\n O O43 1 0.57547000 0.47686000 0.99662000 1\n O O44 1 0.09045000 0.55053000 0.83967000 1\n O O45 1 0.09693000 0.08196000 0.81814000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 3, 4 ], "pseudopotential_md5": [ "46c0edc0dbb85158a81fb84cd55fe3e3", "a56ac0da7a5d90a8a4b533ffd7c59980", "8f0c7b8a958a80a8fb54c5edbccaafb8", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.385234704137968, 0, -0.0009558507170657088 ], [ 0, 2.3426565381636997, 0 ], [ -0.0009558507170652764, 0, 2.420009840260248 ] ], "dte": [ [ [ 0, -0.12873155667510164, 0 ], [ -0.12873155667510164, 0, 0.04292569450540295 ], [ 0, 0.04292569450540295, 0 ] ], [ [ -0.12873155667510164, 0, 0.04292569450540295 ], [ 0, 0.024830586303637242, 0 ], [ 0.04292569450540295, 0, -0.07658893443336953 ] ], [ [ 0, 0.04292569450540295, 0 ], [ 0.04292569450540295, 0, -0.07658893443336956 ], [ 0, -0.07658893443336956, 0 ] ] ] } },{ "nsites": 51, "MP_id": "mp-600059", "formula": "SiO2", "crystal_system": "tetragonal", "point_group": "-4", "space_group": "P-4", "space_group_number": 81, "input_params": { "structure": "# generated using pymatgen\ndata_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.04800000\n_cell_length_b 13.04800000\n_cell_length_c 4.94800000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si17 O34'\n_cell_volume 842.39850419\n_cell_formula_units_Z 17\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.94970000 0.21520000 0.73680000 1\n Si Si1 1 0.21520000 0.05030000 0.26320000 1\n Si Si2 1 0.78480000 0.94970000 0.26320000 1\n Si Si3 1 0.05030000 0.78480000 0.73680000 1\n Si Si4 1 0.71300000 0.83410000 0.76030000 1\n Si Si5 1 0.83410000 0.28700000 0.23970000 1\n Si Si6 1 0.16590000 0.71300000 0.23970000 1\n Si Si7 1 0.28700000 0.16590000 0.76030000 1\n Si Si8 1 0.85340000 0.65320000 0.75570000 1\n Si Si9 1 0.65320000 0.14660000 0.24430000 1\n Si Si10 1 0.34680000 0.85340000 0.24430000 1\n Si Si11 1 0.14660000 0.34680000 0.75570000 1\n Si Si12 1 0.88530000 0.51860000 0.28260000 1\n Si Si13 1 0.51860000 0.11470000 0.71740000 1\n Si Si14 1 0.48140000 0.88530000 0.71740000 1\n Si Si15 1 0.11470000 0.48140000 0.28260000 1\n Si Si16 1 0.00000000 0.00000000 0.50000000 1\n O O17 1 0.96450000 0.09410000 0.68890000 1\n O O18 1 0.09410000 0.03550000 0.31110000 1\n O O19 1 0.90590000 0.96450000 0.31110000 1\n O O20 1 0.03550000 0.90590000 0.68890000 1\n O O21 1 0.85760000 0.25600000 0.54850000 1\n O O22 1 0.25600000 0.14240000 0.45150000 1\n O O23 1 0.74400000 0.85760000 0.45150000 1\n O O24 1 0.14240000 0.74400000 0.54850000 1\n O O25 1 0.92090000 0.23840000 0.04730000 1\n O O26 1 0.23840000 0.07910000 0.95270000 1\n O O27 1 0.76160000 0.92090000 0.95270000 1\n O O28 1 0.07910000 0.76160000 0.04730000 1\n O O29 1 0.05390000 0.27420000 0.65820000 1\n O O30 1 0.27420000 0.94610000 0.34180000 1\n O O31 1 0.72580000 0.05390000 0.34180000 1\n O O32 1 0.94610000 0.72580000 0.65820000 1\n O O33 1 0.75740000 0.72330000 0.84300000 1\n O O34 1 0.72330000 0.24260000 0.15700000 1\n O O35 1 0.27670000 0.75740000 0.15700000 1\n O O36 1 0.24260000 0.27670000 0.84300000 1\n O O37 1 0.59000000 0.83300000 0.78590000 1\n O O38 1 0.83300000 0.41000000 0.21410000 1\n O O39 1 0.16700000 0.59000000 0.21410000 1\n O O40 1 0.41000000 0.16700000 0.78590000 1\n O O41 1 0.82080000 0.57810000 0.51190000 1\n O O42 1 0.57810000 0.17920000 0.48810000 1\n O O43 1 0.42190000 0.82080000 0.48810000 1\n O O44 1 0.17920000 0.42190000 0.51190000 1\n O O45 1 0.89020000 0.58670000 0.01170000 1\n O O46 1 0.58670000 0.10980000 0.98830000 1\n O O47 1 0.41330000 0.89020000 0.98830000 1\n O O48 1 0.10980000 0.41330000 0.01170000 1\n O O49 1 0.00000000 0.50000000 0.39220000 1\n O O50 1 0.50000000 0.00000000 0.60780000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 3, 3, 7 ], "pseudopotential_md5": [ "c43b6e679740ef26375b1564b7e28ec5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.0514515760761185, 0, 0 ], [ 0, 2.0514515760761185, 0 ], [ 0, 0, 2.099252844338938 ] ], "dte": [ [ [ 0, 0, 0.01769382445510379 ], [ 0, 0, -0.16626167693112914 ], [ 0.01769382445510379, -0.16626167693112914, 0 ] ], [ [ 0, 0, -0.1662616769311292 ], [ 0, 0, -0.01769382445510379 ], [ -0.1662616769311292, -0.01769382445510379, 0 ] ], [ [ 0.01769382445510378, -0.16626167693112914, 0 ], [ -0.1662616769311292, -0.01769382445510378, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 50, "MP_id": "mp-758337", "formula": "Ca2P6O17", "crystal_system": "monoclinic", "point_group": "2", "space_group": "P2_1", "space_group_number": 4, "input_params": { "structure": "# generated using pymatgen\ndata_Ca2P6O17\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.86269309\n_cell_length_b 18.40470400\n_cell_length_c 7.79803345\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 112.06862131\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2P6O17\n_chemical_formula_sum 'Ca4 P12 O34'\n_cell_volume 779.76984792\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.90672400 0.42669900 0.89471200 1\n Ca Ca1 1 0.91132000 0.07446300 0.39413300 1\n Ca Ca2 1 0.09327600 0.92669900 0.10528800 1\n Ca Ca3 1 0.08868000 0.57446300 0.60586700 1\n P P4 1 0.68453600 0.67960700 0.77298700 1\n P P5 1 0.72683700 0.66769700 0.16659000 1\n P P6 1 0.68456400 0.82120000 0.27324100 1\n P P7 1 0.51743400 0.02834100 0.94365800 1\n P P8 1 0.48256600 0.52834100 0.05634200 1\n P P9 1 0.72823300 0.83297600 0.66881600 1\n P P10 1 0.27316300 0.16769700 0.83341000 1\n P P11 1 0.50631800 0.47246800 0.44615000 1\n P P12 1 0.49368200 0.97246800 0.55385000 1\n P P13 1 0.31546400 0.17960700 0.22701300 1\n P P14 1 0.27176700 0.33297600 0.33118400 1\n P P15 1 0.31543600 0.32120000 0.72675900 1\n O O16 1 0.93885500 0.86197300 0.82666400 1\n O O17 1 0.80394800 0.68804600 0.99931300 1\n O O18 1 0.89184800 0.84032300 0.21610000 1\n O O19 1 0.93562800 0.63778000 0.32426500 1\n O O20 1 0.76594200 0.01330800 0.09224100 1\n O O21 1 0.71309400 0.50261700 0.03785200 1\n O O22 1 0.54676500 0.36397100 0.78353000 1\n O O23 1 0.80095400 0.81283600 0.49947100 1\n O O24 1 0.50724500 0.11663600 0.91340800 1\n O O25 1 0.89187900 0.66053000 0.71601800 1\n O O26 1 0.39975100 0.23695900 0.78762100 1\n O O27 1 0.60024900 0.73695900 0.21237900 1\n O O28 1 0.76207500 0.48895300 0.58216400 1\n O O29 1 0.49275500 0.61663600 0.08659200 1\n O O30 1 0.71438100 0.99150100 0.51249700 1\n O O31 1 0.54522400 0.13614300 0.28336100 1\n O O32 1 0.45323500 0.86397100 0.21647000 1\n O O33 1 0.46887000 0.50403700 0.24778300 1\n O O34 1 0.28690600 0.00261700 0.96214800 1\n O O35 1 0.50374500 0.38513300 0.40495400 1\n O O36 1 0.23405800 0.51330800 0.90775900 1\n O O37 1 0.40123900 0.26367800 0.28801000 1\n O O38 1 0.59876100 0.76367800 0.71199000 1\n O O39 1 0.10815200 0.34032300 0.78390000 1\n O O40 1 0.49625500 0.88513300 0.59504600 1\n O O41 1 0.19605200 0.18804600 0.00068700 1\n O O42 1 0.53113000 0.00403700 0.75221700 1\n O O43 1 0.45477600 0.63614300 0.71663900 1\n O O44 1 0.28561900 0.49150100 0.48750300 1\n O O45 1 0.23792500 0.98895300 0.41783600 1\n O O46 1 0.06114500 0.36197300 0.17333600 1\n O O47 1 0.10812100 0.16053000 0.28398200 1\n O O48 1 0.19904600 0.31283600 0.50052900 1\n O O49 1 0.06437200 0.13778000 0.67573500 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 2, 5 ], "pseudopotential_md5": [ "50b0346df8142885c905516f5c91f0f7", "8f0c7b8a958a80a8fb54c5edbccaafb8", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.292206629105247, 0, -0.0424397309382543 ], [ 0, 2.382231719414133, 0 ], [ -0.04243973093825426, 0, 2.3849556109366463 ] ], "dte": [ [ [ 0, -0.04269376111597843, 0 ], [ -0.04269376111597843, 0, -0.007480046085996723 ], [ 0, -0.007480046085996723, 0 ] ], [ [ -0.04269376111597843, 0, -0.007480046085996723 ], [ 0, 0.024397284488906126, 0 ], [ -0.007480046085996723, 0, -0.002782540666825063 ] ], [ [ 0, -0.007480046085996726, 0 ], [ -0.007480046085996723, 0, -0.002782540666825063 ], [ 0, -0.0027825406668250635, 0 ] ] ] } },{ "nsites": 50, "MP_id": "mp-542931", "formula": "Bi2B8O15", "crystal_system": "monoclinic", "point_group": "2", "space_group": "P2_1", "space_group_number": 4, "input_params": { "structure": "# generated using pymatgen\ndata_Bi2B8O15\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31910000\n_cell_length_b 22.17500000\n_cell_length_c 6.47389960\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 105.44000383\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi2B8O15\n_chemical_formula_sum 'Bi4 B16 O30'\n_cell_volume 597.66692809\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.17504300 0.64746700 0.33085000 1\n Bi Bi1 1 0.82495700 0.14746700 0.66915000 1\n Bi Bi2 1 0.38925900 0.78385600 0.10575500 1\n Bi Bi3 1 0.61074100 0.28385600 0.89424500 1\n B B4 1 0.55923000 0.98961000 0.43609000 1\n B B5 1 0.44077000 0.48961000 0.56391000 1\n B B6 1 0.53610000 0.96249000 0.78154000 1\n B B7 1 0.46390000 0.46249000 0.21846000 1\n B B8 1 0.31317000 0.89892000 0.48942000 1\n B B9 1 0.68683000 0.39892000 0.51058000 1\n B B10 1 0.13724000 0.78762000 0.51097000 1\n B B11 1 0.86276000 0.28762000 0.48903000 1\n B B12 1 0.71442000 0.77792000 0.73495000 1\n B B13 1 0.28558000 0.27792000 0.26505000 1\n B B14 1 0.57070000 0.14360000 0.08050000 1\n B B15 1 0.42930000 0.64360000 0.91950000 1\n B B16 1 0.14505000 0.15134000 0.30329000 1\n B B17 1 0.85495000 0.65134000 0.69671000 1\n B B18 1 0.57800000 0.03117000 0.09115000 1\n B B19 1 0.42200000 0.53117000 0.90885000 1\n O O20 1 0.63853000 0.00040000 0.64995000 1\n O O21 1 0.36147000 0.50040000 0.35005000 1\n O O22 1 0.39788000 0.93892000 0.35525000 1\n O O23 1 0.60212000 0.43892000 0.64475000 1\n O O24 1 0.37769000 0.91133000 0.70198000 1\n O O25 1 0.62231000 0.41133000 0.29802000 1\n O O26 1 0.17482000 0.84591800 0.41323000 1\n O O27 1 0.82518000 0.34591800 0.58677000 1\n O O28 1 0.82204000 0.78498000 0.55483000 1\n O O29 1 0.17796000 0.28498000 0.44517000 1\n O O30 1 0.16247000 0.73974000 0.36081000 1\n O O31 1 0.83753000 0.23974000 0.63919000 1\n O O32 1 0.91558000 0.79139000 0.93305000 1\n O O33 1 0.08442000 0.29139000 0.06695000 1\n O O34 1 0.38731000 0.78044000 0.71191000 1\n O O35 1 0.61269000 0.28044000 0.28809000 1\n O O36 1 0.82431000 0.15230000 0.28254000 1\n O O37 1 0.17569000 0.65230000 0.71746000 1\n O O38 1 0.34915000 0.14185000 0.49891000 1\n O O39 1 0.65085000 0.64185000 0.50109000 1\n O O40 1 0.59985000 0.18986000 0.92221000 1\n O O41 1 0.40015000 0.68986000 0.07779000 1\n O O42 1 0.25206000 0.14871000 0.12423000 1\n O O43 1 0.74794000 0.64871000 0.87577000 1\n O O44 1 0.60285000 0.08321000 0.99098000 1\n O O45 1 0.39715000 0.58321000 0.00902000 1\n O O46 1 0.64381000 0.03058000 0.30607000 1\n O O47 1 0.35619000 0.53058000 0.69393000 1\n O O48 1 0.56819000 0.97820000 0.98783000 1\n O O49 1 0.43181000 0.47820000 0.01217000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 8, 2, 5 ], "pseudopotential_md5": [ "5205ca6ceb0b9f71438cc255d5469edc", "a56ac0da7a5d90a8a4b533ffd7c59980", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.0394198276937074, 0, -0.16330982626847965 ], [ 0, 2.831476695659637, 0 ], [ -0.16330982626847945, 0, 3.3706914885257135 ] ], "dte": [ [ [ 0, 0.04057973424867259, 0 ], [ 0.040579734248672644, 0, -0.4070933305855692 ], [ 0, -0.4070933305855692, 0 ] ], [ [ 0.04057973424867263, 0, -0.4070933305855692 ], [ 0, -1.2871382728345948, 0 ], [ -0.4070933305855692, 0, 0.7060598375061795 ] ], [ [ 0, -0.4070933305855692, 0 ], [ -0.4070933305855692, 0, 0.7060598375061793 ], [ 0, 0.7060598375061793, 0 ] ] ] } },{ "nsites": 46, "MP_id": "mp-26949", "formula": "LiSn2(PO3)5", "crystal_system": "monoclinic", "point_group": "m", "space_group": "Pc", "space_group_number": 7, "input_params": { "structure": "# generated using pymatgen\ndata_LiSn2(PO3)5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.52976548\n_cell_length_b 9.78335690\n_cell_length_c 13.46387981\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 113.35134022\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiSn2(PO3)5\n_chemical_formula_sum 'Li2 Sn4 P10 O30'\n_cell_volume 668.73005356\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.92161294 0.01478280 0.47533673 1\n Li Li1 1 0.92161294 0.98521720 0.97533673 1\n Sn Sn2 1 0.98351196 0.68823464 0.08804555 1\n Sn Sn3 1 0.02452419 0.69222058 0.41678351 1\n Sn Sn4 1 0.98351196 0.31176536 0.58804555 1\n Sn Sn5 1 0.02452419 0.30777942 0.91678351 1\n P P6 1 0.65871480 0.19324213 0.08050895 1\n P P7 1 0.54277852 0.46102554 0.14953207 1\n P P8 1 0.99752619 0.99958911 0.24932667 1\n P P9 1 0.45947318 0.46098744 0.35075922 1\n P P10 1 0.33879063 0.19145960 0.41820509 1\n P P11 1 0.65871480 0.80675787 0.58050895 1\n P P12 1 0.54277852 0.53897446 0.64953207 1\n P P13 1 0.99752619 0.00041089 0.74932667 1\n P P14 1 0.45947318 0.53901256 0.85075922 1\n P P15 1 0.33879063 0.80854040 0.91820509 1\n O O16 1 0.82746579 0.16393253 0.01829410 1\n O O17 1 0.36520177 0.17504758 0.02305327 1\n O O18 1 0.27688810 0.46759862 0.05554944 1\n O O19 1 0.72676870 0.34685254 0.12704872 1\n O O20 1 0.06052744 0.92118038 0.16767555 1\n O O21 1 0.69874305 0.59093363 0.18274539 1\n O O22 1 0.75337233 0.10444142 0.18974896 1\n O O23 1 0.50101307 0.38969486 0.25000221 1\n O O24 1 0.24527521 0.10277687 0.30870467 1\n O O25 1 0.30187796 0.59001485 0.31659708 1\n O O26 1 0.93005592 0.92802584 0.33381593 1\n O O27 1 0.27724832 0.34579758 0.37340677 1\n O O28 1 0.72413921 0.46726715 0.44512392 1\n O O29 1 0.63356631 0.16888408 0.47485776 1\n O O30 1 0.16632439 0.16623999 0.47927843 1\n O O31 1 0.82746579 0.83606747 0.51829410 1\n O O32 1 0.36520177 0.82495242 0.52305327 1\n O O33 1 0.27688810 0.53240138 0.55554944 1\n O O34 1 0.72676870 0.65314746 0.62704872 1\n O O35 1 0.06052744 0.07881962 0.66767555 1\n O O36 1 0.69874305 0.40906637 0.68274539 1\n O O37 1 0.75337233 0.89555858 0.68974896 1\n O O38 1 0.50101307 0.61030514 0.75000221 1\n O O39 1 0.24527521 0.89722313 0.80870467 1\n O O40 1 0.30187796 0.40998515 0.81659708 1\n O O41 1 0.93005592 0.07197416 0.83381593 1\n O O42 1 0.27724832 0.65420242 0.87340677 1\n O O43 1 0.72413921 0.53273285 0.94512392 1\n O O44 1 0.63356631 0.83111592 0.97485776 1\n O O45 1 0.16632439 0.83376001 0.97927843 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 4, 3 ], "pseudopotential_md5": [ "95920038c34b571d4602d3c8edc376fd", "f84a115f23f9b72bbf9f1e82f94244d9", "8f0c7b8a958a80a8fb54c5edbccaafb8", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.013855309080643, 0, 0.0033002003228456644 ], [ 0, 3.049425018741155, 0 ], [ 0.0033002003228457255, 0, 3.053947240829031 ] ], "dte": [ [ [ -0.06707922007697627, 0, -0.08398475239393254 ], [ 0, -0.02745831681047567, 0 ], [ -0.08398475239393256, 0, 0.0024994733496946824 ] ], [ [ 0, -0.02745831681047565, 0 ], [ -0.02745831681047567, 0, -0.10457266190274535 ], [ 0, -0.10457266190274535, 0 ] ], [ [ -0.08398475239393255, 0, 0.0024994733496946425 ], [ 0, -0.10457266190274535, 0 ], [ 0.0024994733496946572, 0, 0.16968471915160138 ] ] ] } },{ "nsites": 52, "MP_id": "mp-4779", "formula": "Li2B4O7", "crystal_system": "tetragonal", "point_group": "4mm", "space_group": "I4_1cd", "space_group_number": 110, "input_params": { "structure": "# generated using pymatgen\ndata_Li2B4O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.44528476\n_cell_length_b 8.44528476\n_cell_length_c 8.44528476\n_cell_angle_alpha 104.99424680\n_cell_angle_beta 111.75502983\n_cell_angle_gamma 111.75502983\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2B4O7\n_chemical_formula_sum 'Li8 B16 O28'\n_cell_volume 461.58137596\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.25470000 0.21780000 0.13530000 1\n B B1 1 0.58250000 0.71310000 0.46780000 1\n B B2 1 0.41750000 0.88530000 0.13060000 1\n B B3 1 0.74530000 0.88060000 0.96310000 1\n B B4 1 0.91750000 0.38060000 0.63530000 1\n B B5 1 0.08250000 0.71780000 0.46310000 1\n B B6 1 0.24530000 0.21310000 0.63060000 1\n B B7 1 0.75470000 0.38530000 0.96780000 1\n B B8 1 0.44180000 0.30572000 0.97172000 1\n B B9 1 0.83400000 0.61392000 0.55572000 1\n B B10 1 0.16600000 0.72172000 0.77992000 1\n B B11 1 0.55820000 0.52992000 0.86392000 1\n B B12 1 0.66600000 0.02992000 0.47172000 1\n B B13 1 0.33400000 0.80572000 0.36392000 1\n B B14 1 0.05820000 0.11392000 0.27992000 1\n B B15 1 0.94180000 0.22172000 0.05572000 1\n Li Li16 1 0.51580000 0.31450000 0.49910000 1\n Li Li17 1 0.31540000 0.54870000 0.56450000 1\n Li Li18 1 0.68460000 0.24910000 0.23330000 1\n Li Li19 1 0.48420000 0.98330000 0.79870000 1\n Li Li20 1 0.18460000 0.48330000 0.99910000 1\n Li Li21 1 0.81540000 0.81450000 0.29870000 1\n Li Li22 1 0.98420000 0.04870000 0.73330000 1\n Li Li23 1 0.01580000 0.74910000 0.06450000 1\n O O24 1 0.41892000 0.26651000 0.12183000 1\n O O25 1 0.64468000 0.59759000 0.51651000 1\n O O26 1 0.35532000 0.87183000 0.95291000 1\n O O27 1 0.58108000 0.70291000 0.84759000 1\n O O28 1 0.85532000 0.20291000 0.62183000 1\n O O29 1 0.14468000 0.76651000 0.34759000 1\n O O30 1 0.08108000 0.09759000 0.45291000 1\n O O31 1 0.91892000 0.37183000 0.01651000 1\n O O32 1 0.24480000 0.16153000 0.27163000 1\n O O33 1 0.38990000 0.66673000 0.41153000 1\n O O34 1 0.61010000 0.02163000 0.27683000 1\n O O35 1 0.75520000 0.02683000 0.91673000 1\n O O36 1 0.11010000 0.52683000 0.77163000 1\n O O37 1 0.88990000 0.66153000 0.41673000 1\n O O38 1 0.25520000 0.16673000 0.77683000 1\n O O39 1 0.74480000 0.52163000 0.91153000 1\n O O40 1 0.09933000 0.22531000 0.01202000 1\n O O41 1 0.71329000 0.87598000 0.47531000 1\n O O42 1 0.28671000 0.76202000 0.16269000 1\n O O43 1 0.90067000 0.91269000 0.12598000 1\n O O44 1 0.78671000 0.41269000 0.51202000 1\n O O45 1 0.21329000 0.72531000 0.62598000 1\n O O46 1 0.40067000 0.37598000 0.66269000 1\n O O47 1 0.59933000 0.26202000 0.97531000 1\n O O48 1 0.50000000 0.50032000 0.00032000 1\n O O49 1 0.00000000 0.75032000 0.75032000 1\n O O50 1 0.50000000 0.00032000 0.50032000 1\n O O51 1 0.00000000 0.25032000 0.25032000 1\n", "ecut": 44, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 2, 2, 2 ], "pseudopotential_md5": [ "a56ac0da7a5d90a8a4b533ffd7c59980", "95920038c34b571d4602d3c8edc376fd", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.716987374599978, -6.661338147750939e-16, -4.440892098500626e-16 ], [ 2.220446049250313e-16, 2.7169873745999773, -2.220446049250313e-16 ], [ 2.220446049250313e-16, -2.220446049250313e-16, 2.523435078716764 ] ], "dte": [ [ [ 9.927942354963437e-12, -9.913857020770978e-12, -0.14935330537503913 ], [ -9.913840138645217e-12, 9.899752820122623e-12, 1.0744038272959643e-11 ], [ -0.14935330537503913, 1.074398601204967e-11, 1.1660328807560976e-11 ] ], [ [ -9.913852813634026e-12, 9.899768470001846e-12, 1.0744032261355453e-11 ], [ 9.899751587876086e-12, -9.885663278793217e-12, -0.1493533053750392 ], [ 1.0744001629046972e-11, -0.1493533053750391, 1.943926073560178e-11 ] ], [ [ -0.14935330537503913, 1.0743991473737681e-11, 1.1660239479516663e-11 ], [ 1.0743993632750896e-11, -0.14935330537503913, 1.9439198022509813e-11 ], [ 1.1660250928362706e-11, 1.9439239831237788e-11, 0.47047998115217143 ] ] ] } },{ "nsites": 40, "MP_id": "mp-6765", "formula": "Li3AlGeO5", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pna2_1", "space_group_number": 33, "input_params": { "structure": "# generated using pymatgen\ndata_Li3AlGeO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.39530000\n_cell_length_b 15.82210000\n_cell_length_c 4.87110000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3AlGeO5\n_chemical_formula_sum 'Li12 Al4 Ge4 O20'\n_cell_volume 415.82133523\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.31000000 0.40700000 0.51000000 1\n Li Li1 1 0.69000000 0.59300000 0.01000000 1\n Li Li2 1 0.19000000 0.90700000 0.01000000 1\n Li Li3 1 0.81000000 0.09300000 0.51000000 1\n Li Li4 1 0.86000000 0.51000000 0.46000000 1\n Li Li5 1 0.14000000 0.49000000 0.96000000 1\n Li Li6 1 0.64000000 0.01000000 0.96000000 1\n Li Li7 1 0.36000000 0.99000000 0.46000000 1\n Li Li8 1 0.84000000 0.69700000 0.49000000 1\n Li Li9 1 0.16000000 0.30300000 0.99000000 1\n Li Li10 1 0.66000000 0.19700000 0.99000000 1\n Li Li11 1 0.34000000 0.80300000 0.49000000 1\n Al Al12 1 0.32300000 0.20200000 0.49000000 1\n Al Al13 1 0.67700000 0.79800000 0.99000000 1\n Al Al14 1 0.17700000 0.70200000 0.99000000 1\n Al Al15 1 0.82300000 0.29800000 0.49000000 1\n Ge Ge16 1 0.16100000 0.09830000 0.00000000 1\n Ge Ge17 1 0.83900000 0.90170000 0.50000000 1\n Ge Ge18 1 0.33900000 0.59830000 0.50000000 1\n Ge Ge19 1 0.66100000 0.40170000 0.00000000 1\n O O20 1 0.15100000 0.28800000 0.58000000 1\n O O21 1 0.80400000 0.88800000 0.13200000 1\n O O22 1 0.30400000 0.61200000 0.13200000 1\n O O23 1 0.19600000 0.11200000 0.63200000 1\n O O24 1 0.32200000 0.00900000 0.10000000 1\n O O25 1 0.67800000 0.99100000 0.60000000 1\n O O26 1 0.17800000 0.50900000 0.60000000 1\n O O27 1 0.82200000 0.49100000 0.10000000 1\n O O28 1 0.86000000 0.10600000 0.09500000 1\n O O29 1 0.14000000 0.89400000 0.59500000 1\n O O30 1 0.64000000 0.60600000 0.59500000 1\n O O31 1 0.36000000 0.39400000 0.09500000 1\n O O32 1 0.30000000 0.19200000 0.13000000 1\n O O33 1 0.70000000 0.80800000 0.63000000 1\n O O34 1 0.20000000 0.69200000 0.63000000 1\n O O35 1 0.80000000 0.30800000 0.13000000 1\n O O36 1 0.34900000 0.78800000 0.08000000 1\n O O37 1 0.65100000 0.21200000 0.58000000 1\n O O38 1 0.69600000 0.38800000 0.63200000 1\n O O39 1 0.84900000 0.71200000 0.08000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 2, 6 ], "pseudopotential_md5": [ "95920038c34b571d4602d3c8edc376fd", "78862c5e78a128cf554d81281cb3e435", "c6b0962d933b720a5ffb128db228a418", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.8851336434099197, 0, 0 ], [ 0, 2.8669444624076967, 0 ], [ 0, 0, 2.9602774955548052 ] ], "dte": [ [ [ 0, 0, 0.0517568784490695 ], [ 0, 0, 0 ], [ 0.0517568784490695, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -0.2214641420259993 ], [ 0, -0.2214641420259993, 0 ] ], [ [ 0.0517568784490695, 0, 0 ], [ 0, -0.2214641420259993, 0 ], [ 0, 0, 0.767691176632509 ] ] ] } },{ "nsites": 64, "MP_id": "mp-6268", "formula": "KTiPO5", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pna2_1", "space_group_number": 33, "input_params": { "structure": "# generated using pymatgen\ndata_KTiPO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.81400000\n_cell_length_b 6.40400000\n_cell_length_c 10.61600000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KTiPO5\n_chemical_formula_sum 'K8 Ti8 P8 O40'\n_cell_volume 871.15804730\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.60528000 0.19890000 0.56690000 1\n K K1 1 0.37801000 0.21960000 0.81201000 1\n K K2 1 0.12199000 0.71960000 0.31201000 1\n K K3 1 0.87801000 0.28040000 0.81201000 1\n K K4 1 0.62199000 0.78040000 0.31201000 1\n K K5 1 0.89472000 0.69890000 0.06690000 1\n K K6 1 0.10528000 0.30110000 0.56690000 1\n K K7 1 0.39472000 0.80110000 0.06690000 1\n Ti Ti8 1 0.74670000 0.76915000 0.75145000 1\n Ti Ti9 1 0.25330000 0.23085000 0.25145000 1\n Ti Ti10 1 0.24670000 0.73085000 0.75145000 1\n Ti Ti11 1 0.75330000 0.26915000 0.25145000 1\n Ti Ti12 1 0.87291000 0.00011000 0.50000000 1\n Ti Ti13 1 0.12709000 0.99989000 0.00000000 1\n Ti Ti14 1 0.37291000 0.49989000 0.50000000 1\n Ti Ti15 1 0.62709000 0.50011000 0.00000000 1\n P P16 1 0.99800000 0.83639000 0.76078000 1\n P P17 1 0.50200000 0.33639000 0.26078000 1\n P P18 1 0.49800000 0.66361000 0.76078000 1\n P P19 1 0.00200000 0.16361000 0.26078000 1\n P P20 1 0.81920000 0.50197000 0.51310000 1\n P P21 1 0.18080000 0.49803000 0.01310000 1\n P P22 1 0.31920000 0.99803000 0.51310000 1\n P P23 1 0.68080000 0.00197000 0.01310000 1\n O O24 1 0.75300000 0.96050000 0.89950000 1\n O O25 1 0.24700000 0.03950000 0.39950000 1\n O O26 1 0.25300000 0.53950000 0.89950000 1\n O O27 1 0.74700000 0.46050000 0.39950000 1\n O O28 1 0.75260000 0.03960000 0.12850000 1\n O O29 1 0.24740000 0.96040000 0.62850000 1\n O O30 1 0.25260000 0.46040000 0.12850000 1\n O O31 1 0.74740000 0.53960000 0.62850000 1\n O O32 1 0.61110000 0.19180000 0.98780000 1\n O O33 1 0.38890000 0.80820000 0.48780000 1\n O O34 1 0.11110000 0.30820000 0.98780000 1\n O O35 1 0.88890000 0.69180000 0.48780000 1\n O O36 1 0.61200000 0.81050000 0.04210000 1\n O O37 1 0.38800000 0.18950000 0.54210000 1\n O O38 1 0.11200000 0.68950000 0.04210000 1\n O O39 1 0.09370000 0.69250000 0.74220000 1\n O O40 1 0.88800000 0.31050000 0.54210000 1\n O O41 1 0.27620000 0.45950000 0.39070000 1\n O O42 1 0.22380000 0.95950000 0.89070000 1\n O O43 1 0.77620000 0.04050000 0.39070000 1\n O O44 1 0.72470000 0.46670000 0.14470000 1\n O O45 1 0.27530000 0.53330000 0.64470000 1\n O O46 1 0.22470000 0.03330000 0.14470000 1\n O O47 1 0.77530000 0.96670000 0.64470000 1\n O O48 1 0.51380000 0.48650000 0.15040000 1\n O O49 1 0.48620000 0.51350000 0.65040000 1\n O O50 1 0.01380000 0.01350000 0.15040000 1\n O O51 1 0.98620000 0.98650000 0.65040000 1\n O O52 1 0.49000000 0.46500000 0.38360000 1\n O O53 1 0.51000000 0.53500000 0.88360000 1\n O O54 1 0.99000000 0.03500000 0.38360000 1\n O O55 1 0.01000000 0.96500000 0.88360000 1\n O O56 1 0.60010000 0.19890000 0.28000000 1\n O O57 1 0.39990000 0.80110000 0.78000000 1\n O O58 1 0.10010000 0.30110000 0.28000000 1\n O O59 1 0.89990000 0.69890000 0.78000000 1\n O O60 1 0.40630000 0.19250000 0.24220000 1\n O O61 1 0.59370000 0.80750000 0.74220000 1\n O O62 1 0.90630000 0.30750000 0.24220000 1\n O O63 1 0.72380000 0.54050000 0.89070000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 3, 5, 3 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "885941e06f6990d6ee519109f9be668e", "8f0c7b8a958a80a8fb54c5edbccaafb8", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.3804228624459154, 0, 0 ], [ 0, 3.388136532695007, 0 ], [ 0, 0, 3.700213961418499 ] ], "dte": [ [ [ 0, 0, 1.7234585978603258 ], [ 0, 0, 0 ], [ 1.7234585978603258, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 3.678204899104175 ], [ 0, 3.678204899104175, 0 ] ], [ [ 1.7234585978603258, 0, 0 ], [ 0, 3.678204899104174, 0 ], [ 0, 0, 11.868532881616447 ] ] ] } },{ "nsites": 10, "MP_id": "mp-545343", "formula": "LiIO3", "crystal_system": "hexagonal", "point_group": "622", "space_group": "P6_322", "space_group_number": 182, "input_params": { "structure": "# generated using pymatgen\ndata_LiIO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.48399986\n_cell_length_b 5.48399986\n_cell_length_c 5.17700000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiIO3\n_chemical_formula_sum 'Li2 I2 O6'\n_cell_volume 134.83531912\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.00000000 0.00000000 0.25000000 1\n Li Li1 1 0.00000000 0.00000000 0.75000000 1\n I I2 1 0.66666667 0.33333333 0.75000000 1\n I I3 1 0.33333333 0.66666667 0.25000000 1\n O O4 1 0.00000000 0.33000000 0.00000000 1\n O O5 1 0.33000000 0.00000000 0.00000000 1\n O O6 1 0.00000000 0.67000000 0.50000000 1\n O O7 1 0.67000000 0.67000000 0.00000000 1\n O O8 1 0.67000000 0.00000000 0.50000000 1\n O O9 1 0.33000000 0.33000000 0.50000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 7, 7, 7 ], "pseudopotential_md5": [ "95920038c34b571d4602d3c8edc376fd", "5ef4a49740ca641f136ea9d6dc184ba3", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 13.741673024338066, 0, 3.8199908257209716e-29 ], [ 0, 13.74167302438233, 6.616418194607205e-29 ], [ -3.8199908257209716e-29, 6.616418194607208e-29, 16.663529409522887 ] ], "dte": [ [ [ 0, 0, 1.7490307698631006e-8 ], [ 0, 0, -1.5147050787047307e-8 ], [ 1.7490307814713517e-8, -1.5147050887577707e-8, 0 ] ], [ [ 0, 0, -1.5147050787047307e-8 ], [ 0, 0, 0 ], [ -1.5147050887577707e-8, 0, 0 ] ], [ [ 1.7490307698631e-8, -1.5147050787047307e-8, 0 ], [ -1.5147050787047304e-8, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 40, "MP_id": "mp-690977", "formula": "NaP3(PbO3)4", "crystal_system": "hexagonal", "point_group": "6", "space_group": "P6_3", "space_group_number": 173, "input_params": { "structure": "# generated using pymatgen\ndata_NaP3(PbO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.70650018\n_cell_length_b 9.70650018\n_cell_length_c 9.70650000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaP3(PbO3)4\n_chemical_formula_sum 'Na2 P6 Pb8 O24'\n_cell_volume 791.98804233\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.33333333 0.66666667 0.51125000 1\n Na Na1 1 0.66666667 0.33333333 0.01125000 1\n P P2 1 0.02109900 0.39999900 0.25000000 1\n P P3 1 0.37890000 0.97890100 0.25000000 1\n P P4 1 0.39999900 0.37890000 0.75000000 1\n P P5 1 0.60000100 0.62110000 0.25000000 1\n P P6 1 0.62110000 0.02109900 0.75000000 1\n P P7 1 0.97890100 0.60000100 0.75000000 1\n Pb Pb8 1 0.25513900 0.99843900 0.75000000 1\n Pb Pb9 1 0.00156100 0.25670000 0.75000000 1\n Pb Pb10 1 0.33333333 0.66666667 0.98875000 1\n Pb Pb11 1 0.25670000 0.25513900 0.25000000 1\n Pb Pb12 1 0.74330000 0.74486100 0.75000000 1\n Pb Pb13 1 0.66666667 0.33333333 0.48875000 1\n Pb Pb14 1 0.99843900 0.74330000 0.25000000 1\n Pb Pb15 1 0.74486100 0.00156100 0.25000000 1\n O O16 1 0.26949900 0.92259900 0.07970000 1\n O O17 1 0.26949900 0.92259900 0.42030000 1\n O O18 1 0.10459900 0.58419900 0.25000000 1\n O O19 1 0.15889900 0.67339900 0.75000000 1\n O O20 1 0.07740100 0.34690000 0.07970000 1\n O O21 1 0.07740100 0.34690000 0.42030000 1\n O O22 1 0.47960000 0.89540100 0.25000000 1\n O O23 1 0.32660100 0.48550000 0.75000000 1\n O O24 1 0.51450000 0.84110100 0.75000000 1\n O O25 1 0.41580100 0.52040000 0.25000000 1\n O O26 1 0.34690000 0.26949900 0.57970000 1\n O O27 1 0.34690000 0.26949900 0.92030000 1\n O O28 1 0.65310000 0.73050100 0.07970000 1\n O O29 1 0.65310000 0.73050100 0.42030000 1\n O O30 1 0.58419900 0.47960000 0.75000000 1\n O O31 1 0.48550000 0.15889900 0.25000000 1\n O O32 1 0.67339900 0.51450000 0.25000000 1\n O O33 1 0.52040000 0.10459900 0.75000000 1\n O O34 1 0.92259900 0.65310000 0.57970000 1\n O O35 1 0.92259900 0.65310000 0.92030000 1\n O O36 1 0.84110100 0.32660100 0.25000000 1\n O O37 1 0.89540100 0.41580100 0.75000000 1\n O O38 1 0.73050100 0.07740100 0.57970000 1\n O O39 1 0.73050100 0.07740100 0.92030000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "46c0edc0dbb85158a81fb84cd55fe3e3", "8f0c7b8a958a80a8fb54c5edbccaafb8", "f3e4d22595fe0a0fe89ff4a376f9cf5c", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.256459191868526, -1.0250015262954662e-11, -1.1050121397052443e-26 ], [ -1.0250023052549295e-11, 4.25645919188115, -1.913937168964024e-26 ], [ 6.023978069075983e-38, -1.9139371689640242e-26, 3.984270408053447 ] ], "dte": [ [ [ 0, 0, 0.7149030624297056 ], [ 0, 0, -9.323023594145641e-11 ], [ 0.7149030624297051, -9.323018720806865e-11, 0 ] ], [ [ 0, 0, -9.323007514513589e-11 ], [ 0, 0, 0.7149030623274218 ], [ -9.323015221424286e-11, 0.7149030623274218, 0 ] ], [ [ 0.714903062429705, -9.32301496973409e-11, 0 ], [ -9.323015221424286e-11, 0.7149030623274218, 0 ], [ 0, 0, -7.89965292131576 ] ] ] } },{ "nsites": 40, "MP_id": "mp-560394", "formula": "AsPbClO2", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_AsPbClO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.93300000\n_cell_length_b 9.92300000\n_cell_length_c 11.37400000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsPbClO2\n_chemical_formula_sum 'As8 Pb8 Cl8 O16'\n_cell_volume 782.48751247\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.92360000 0.88200000 0.46530000 1\n As As1 1 0.57640000 0.11800000 0.96530000 1\n As As2 1 0.70190000 0.80960000 0.70060000 1\n As As3 1 0.07640000 0.38200000 0.03470000 1\n As As4 1 0.29810000 0.30960000 0.79940000 1\n As As5 1 0.20190000 0.69040000 0.29940000 1\n As As6 1 0.79810000 0.19040000 0.20060000 1\n As As7 1 0.42360000 0.61800000 0.53470000 1\n Pb Pb8 1 0.92440000 0.49700000 0.49080000 1\n Pb Pb9 1 0.07560000 0.99700000 0.00920000 1\n Pb Pb10 1 0.42440000 0.00300000 0.50920000 1\n Pb Pb11 1 0.16120000 0.66720000 0.78390000 1\n Pb Pb12 1 0.83880000 0.16720000 0.71610000 1\n Pb Pb13 1 0.57560000 0.50300000 0.99080000 1\n Pb Pb14 1 0.33880000 0.33280000 0.28390000 1\n Pb Pb15 1 0.66120000 0.83280000 0.21610000 1\n Cl Cl16 1 0.06230000 0.23000000 0.46630000 1\n Cl Cl17 1 0.56230000 0.27000000 0.53370000 1\n Cl Cl18 1 0.34020000 0.01650000 0.23960000 1\n Cl Cl19 1 0.43770000 0.77000000 0.96630000 1\n Cl Cl20 1 0.65980000 0.51650000 0.26040000 1\n Cl Cl21 1 0.93770000 0.73000000 0.03370000 1\n Cl Cl22 1 0.15980000 0.98350000 0.73960000 1\n Cl Cl23 1 0.84020000 0.48350000 0.76040000 1\n O O24 1 0.03000000 0.25400000 0.14740000 1\n O O25 1 0.53000000 0.24600000 0.85260000 1\n O O26 1 0.16090000 0.25490000 0.92820000 1\n O O27 1 0.33910000 0.74510000 0.42820000 1\n O O28 1 0.16010000 0.52420000 0.34490000 1\n O O29 1 0.97000000 0.75400000 0.35260000 1\n O O30 1 0.79360000 0.06880000 0.90180000 1\n O O31 1 0.83990000 0.02420000 0.15510000 1\n O O32 1 0.33990000 0.47580000 0.84490000 1\n O O33 1 0.66090000 0.24510000 0.07180000 1\n O O34 1 0.66010000 0.97580000 0.65510000 1\n O O35 1 0.70640000 0.93120000 0.40180000 1\n O O36 1 0.83910000 0.75490000 0.57180000 1\n O O37 1 0.29360000 0.43120000 0.09820000 1\n O O38 1 0.47000000 0.74600000 0.64740000 1\n O O39 1 0.20640000 0.56880000 0.59820000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 4, 3 ], "pseudopotential_md5": [ "b7c975bd6799af77a50e149053ff0ea6", "f3e4d22595fe0a0fe89ff4a376f9cf5c", "4639aca3c71f2d7b4f16ff36478bfd25", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.800259989440355, 0, 0 ], [ 0, 4.90624460370924, 0 ], [ 0, 0, 4.717318848775548 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -0.2265143029490795 ], [ 0, -0.2265143029490795, 0 ] ], [ [ 0, 0, -0.2265143029490795 ], [ 0, 0, 0 ], [ -0.22651430294907945, 0, 0 ] ], [ [ 0, -0.22651430294907962, 0 ], [ -0.2265143029490795, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 52, "MP_id": "mp-706621", "formula": "KB5(H2O3)4", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Aea2", "space_group_number": 41, "input_params": { "structure": "# generated using pymatgen\ndata_KB5(H2O3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.18714662\n_cell_length_b 7.18714662\n_cell_length_c 11.06200000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 102.05164832\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KB5(H2O3)4\n_chemical_formula_sum 'K2 B10 H16 O24'\n_cell_volume 558.81449093\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.89700000 0.89700000 0.00000000 1\n B B1 1 0.39700000 0.39700000 0.50000000 1\n B B2 1 0.70490000 0.88910000 0.18780000 1\n B B3 1 0.88910000 0.70490000 0.81220000 1\n B B4 1 0.20490000 0.38910000 0.31220000 1\n B B5 1 0.38910000 0.20490000 0.68780000 1\n B B6 1 0.03550000 0.92050000 0.20310000 1\n B B7 1 0.92050000 0.03550000 0.79690000 1\n B B8 1 0.53550000 0.42050000 0.29690000 1\n B B9 1 0.42050000 0.53550000 0.70310000 1\n H H10 1 0.01300000 0.52900000 0.98500000 1\n H H11 1 0.52900000 0.01300000 0.01500000 1\n H H12 1 0.51300000 0.02900000 0.51500000 1\n H H13 1 0.02900000 0.51300000 0.48500000 1\n H H14 1 0.01400000 0.31400000 0.98200000 1\n H H15 1 0.31400000 0.01400000 0.01800000 1\n H H16 1 0.51400000 0.81400000 0.51800000 1\n H H17 1 0.81400000 0.51400000 0.48200000 1\n H H18 1 0.02400000 0.40000000 0.16700000 1\n H H19 1 0.40000000 0.02400000 0.83300000 1\n H H20 1 0.52400000 0.90000000 0.33300000 1\n H H21 1 0.90000000 0.52400000 0.66700000 1\n H H22 1 0.30900000 0.94500000 0.24300000 1\n H H23 1 0.94500000 0.30900000 0.75700000 1\n H H24 1 0.80900000 0.44500000 0.25700000 1\n H H25 1 0.44500000 0.80900000 0.74300000 1\n K K26 1 0.50000000 0.50000000 0.00000000 1\n K K27 1 0.00000000 0.00000000 0.50000000 1\n O O28 1 0.72400000 0.89000000 0.06590000 1\n O O29 1 0.89000000 0.72400000 0.93410000 1\n O O30 1 0.22400000 0.39000000 0.43410000 1\n O O31 1 0.39000000 0.22400000 0.56590000 1\n O O32 1 0.06460000 0.92340000 0.08520000 1\n O O33 1 0.92340000 0.06460000 0.91480000 1\n O O34 1 0.56460000 0.42340000 0.41480000 1\n O O35 1 0.42340000 0.56460000 0.58520000 1\n O O36 1 0.87290000 0.92510000 0.25460000 1\n O O37 1 0.92510000 0.87290000 0.74540000 1\n O O38 1 0.37290000 0.42510000 0.24540000 1\n O O39 1 0.42510000 0.37290000 0.75460000 1\n O O40 1 0.52800000 0.87800000 0.24570000 1\n O O41 1 0.87800000 0.52800000 0.75430000 1\n O O42 1 0.02800000 0.37800000 0.25430000 1\n O O43 1 0.37800000 0.02800000 0.74570000 1\n O O44 1 0.19100000 0.95100000 0.27970000 1\n O O45 1 0.95100000 0.19100000 0.72030000 1\n O O46 1 0.69100000 0.45100000 0.22030000 1\n O O47 1 0.45100000 0.69100000 0.77970000 1\n O O48 1 0.07360000 0.42840000 0.01650000 1\n O O49 1 0.42840000 0.07360000 0.98350000 1\n O O50 1 0.57360000 0.92840000 0.48350000 1\n O O51 1 0.92840000 0.57360000 0.51650000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 4, 4, 3 ], "pseudopotential_md5": [ "a56ac0da7a5d90a8a4b533ffd7c59980", "0fc3e6344aabf33cd3c7209e54d0eebd", "eda19c81798c3b8849a5539ee0299160", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.2845410338833125, 0, 0 ], [ 0, 2.1355170156005103, -3.0006163580907265e-17 ], [ 0, -2.90111257414868e-17, 2.0959019304885045 ] ], "dte": [ [ [ 0, 0, 0.2636437258747501 ], [ 0, 0, 0 ], [ 0.2636437258747501, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -0.11165909621708164 ], [ 0, -0.11165909621708164, 0 ] ], [ [ 0.2636437258747501, 0, 0 ], [ 0, -0.11165909621708164, 0 ], [ 0, 0, -0.03293834401685615 ] ] ] } },{ "nsites": 40, "MP_id": "mp-16792", "formula": "Ba4LiTa3O12", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_Ba4LiTa3O12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.80200000\n_cell_length_b 5.80200000\n_cell_length_c 19.08500000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba4LiTa3O12\n_chemical_formula_sum 'Ba8 Li2 Ta6 O24'\n_cell_volume 556.38862781\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.00000000 0.00000000 0.00000000 1\n Ba Ba1 1 0.00000000 0.00000000 0.50000000 1\n Ba Ba2 1 0.33333333 0.66666667 0.12500000 1\n Ba Ba3 1 0.66666667 0.33333333 0.62500000 1\n Ba Ba4 1 0.33333333 0.66666667 0.37500000 1\n Ba Ba5 1 0.66666667 0.33333333 0.87500000 1\n Ba Ba6 1 0.66666667 0.33333333 0.25000000 1\n Ba Ba7 1 0.33333333 0.66666667 0.75000000 1\n Li Li8 1 0.00000000 0.00000000 0.18750000 1\n Li Li9 1 0.00000000 0.00000000 0.68750000 1\n Ta Ta10 1 0.00000000 0.00000000 0.31250000 1\n Ta Ta11 1 0.00000000 0.00000000 0.81250000 1\n Ta Ta12 1 0.33333333 0.66666667 0.56250000 1\n Ta Ta13 1 0.66666667 0.33333333 0.06250000 1\n Ta Ta14 1 0.33333333 0.66666667 0.93750000 1\n Ta Ta15 1 0.66666667 0.33333333 0.43750000 1\n O O16 1 0.83330000 0.66660000 0.75000000 1\n O O17 1 0.16670000 0.33340000 0.25000000 1\n O O18 1 0.66660000 0.83330000 0.25000000 1\n O O19 1 0.83330000 0.16670000 0.75000000 1\n O O20 1 0.16670000 0.83330000 0.87500000 1\n O O21 1 0.33340000 0.16670000 0.37500000 1\n O O22 1 0.83330000 0.66660000 0.37500000 1\n O O23 1 0.16670000 0.33340000 0.87500000 1\n O O24 1 0.66660000 0.83330000 0.87500000 1\n O O25 1 0.83330000 0.16670000 0.37500000 1\n O O26 1 0.16670000 0.83330000 0.62500000 1\n O O27 1 0.33340000 0.16670000 0.12500000 1\n O O28 1 0.16670000 0.83330000 0.25000000 1\n O O29 1 0.33340000 0.16670000 0.75000000 1\n O O30 1 0.50000000 0.50000000 0.00000000 1\n O O31 1 0.00000000 0.50000000 0.50000000 1\n O O32 1 0.50000000 0.00000000 0.50000000 1\n O O33 1 0.50000000 0.00000000 0.00000000 1\n O O34 1 0.00000000 0.50000000 0.00000000 1\n O O35 1 0.50000000 0.50000000 0.50000000 1\n O O36 1 0.83330000 0.16670000 0.12500000 1\n O O37 1 0.66660000 0.83330000 0.62500000 1\n O O38 1 0.16670000 0.33340000 0.62500000 1\n O O39 1 0.83330000 0.66660000 0.12500000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 6, 6, 2 ], "pseudopotential_md5": [ "a2f3b9aee48643a5d01b61fb839f4a0c", "95920038c34b571d4602d3c8edc376fd", "61ae21bc5ac1cb7e98efd27bc088f0ac", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 5.682937287895777, 2.465815090704304e-11, 5.641596963554857e-31 ], [ 2.4658497466134577e-11, 5.682937287863877, 9.771532576580912e-31 ], [ -5.641596963451946e-31, 9.77153257658091e-31, 5.882514377672548 ] ], "dte": [ [ [ 0, 0, -2.9254065131867533 ], [ 0, 0, 2.473207903911708e-11 ], [ -2.925406513186754, 2.473207903911708e-11, 0 ] ], [ [ 0, 0, 2.4731782333660418e-11 ], [ 0, 0, -2.9254065131204787 ], [ 2.473192321323216e-11, -2.9254065131204787, 0 ] ], [ [ -2.9254065131867537, 2.473188143007645e-11, 0 ], [ 2.473192321323216e-11, -2.9254065131204787, 0 ], [ 0, 0, -13.266001566528 ] ] ] } },{ "nsites": 40, "MP_id": "mp-559057", "formula": "NbTl(BO3)2", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pna2_1", "space_group_number": 33, "input_params": { "structure": "# generated using pymatgen\ndata_NbTl(BO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.82000000\n_cell_length_b 7.40000000\n_cell_length_c 9.46000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbTl(BO3)2\n_chemical_formula_sum 'Nb4 Tl4 B8 O24'\n_cell_volume 547.43128000\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.83830000 0.24020000 0.13480000 1\n Nb Nb1 1 0.66170000 0.74020000 0.63480000 1\n Nb Nb2 1 0.16170000 0.75980000 0.63480000 1\n Nb Nb3 1 0.33830000 0.25980000 0.13480000 1\n Tl Tl4 1 0.99920000 0.25670000 0.75000000 1\n Tl Tl5 1 0.50080000 0.75670000 0.25000000 1\n Tl Tl6 1 0.00080000 0.74330000 0.25000000 1\n Tl Tl7 1 0.49920000 0.24330000 0.75000000 1\n B B8 1 0.21200000 0.41100000 0.41900000 1\n B B9 1 0.26600000 0.08900000 0.42500000 1\n B B10 1 0.73400000 0.91100000 0.92500000 1\n B B11 1 0.76600000 0.41100000 0.42500000 1\n B B12 1 0.71200000 0.08900000 0.41900000 1\n B B13 1 0.78800000 0.58900000 0.91900000 1\n B B14 1 0.28800000 0.91100000 0.91900000 1\n B B15 1 0.23400000 0.58900000 0.92500000 1\n O O16 1 0.85600000 0.44100000 0.99400000 1\n O O17 1 0.44200000 0.69200000 0.63900000 1\n O O18 1 0.34400000 0.08600000 0.29800000 1\n O O19 1 0.15600000 0.58600000 0.79800000 1\n O O20 1 0.21200000 0.25300000 0.48500000 1\n O O21 1 0.35600000 0.05900000 0.99400000 1\n O O22 1 0.77000000 0.06600000 0.28500000 1\n O O23 1 0.78800000 0.74700000 0.98500000 1\n O O24 1 0.27200000 0.43900000 0.99000000 1\n O O25 1 0.27000000 0.43400000 0.28500000 1\n O O26 1 0.77200000 0.06100000 0.99000000 1\n O O27 1 0.84400000 0.41400000 0.29800000 1\n O O28 1 0.23000000 0.93400000 0.78500000 1\n O O29 1 0.64400000 0.94100000 0.49400000 1\n O O30 1 0.22800000 0.93900000 0.49000000 1\n O O31 1 0.05800000 0.19200000 0.13900000 1\n O O32 1 0.94200000 0.80800000 0.63900000 1\n O O33 1 0.55800000 0.30800000 0.13900000 1\n O O34 1 0.73000000 0.56600000 0.78500000 1\n O O35 1 0.28800000 0.75300000 0.98500000 1\n O O36 1 0.72800000 0.56100000 0.49000000 1\n O O37 1 0.71200000 0.24700000 0.48500000 1\n O O38 1 0.14400000 0.55900000 0.49400000 1\n O O39 1 0.65600000 0.91400000 0.79800000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 4, 5, 4 ], "pseudopotential_md5": [ "25c7cdfeba6cdcb245218a1c435aa626", "01930a1b5dccb652cca2e6c108cc28c3", "a56ac0da7a5d90a8a4b533ffd7c59980", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.7207393029611526, 0, 0 ], [ 0, 4.068085867067192, 0 ], [ 0, 0, 4.079261923250816 ] ], "dte": [ [ [ 0, 0, 0.190648809767996 ], [ 0, 0, 0 ], [ 0.190648809767996, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 1.8887140303251309 ], [ 0, 1.8887140303251309, 0 ] ], [ [ 0.190648809767996, 0, 0 ], [ 0, 1.8887140303251309, 0 ], [ 0, 0, 1.8550626247644995 ] ] ] } },{ "nsites": 60, "MP_id": "mp-5263", "formula": "Ca4P2O9", "crystal_system": "monoclinic", "point_group": "2", "space_group": "P2_1", "space_group_number": 4, "input_params": { "structure": "# generated using pymatgen\ndata_Ca4P2O9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.02300000\n_cell_length_b 11.98600000\n_cell_length_c 9.47300000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca4P2O9\n_chemical_formula_sum 'Ca16 P8 O36'\n_cell_volume 797.41514369\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.25124000 0.57842000 0.01020000 1\n Ca Ca1 1 0.48679000 0.05225000 0.41033000 1\n Ca Ca2 1 0.98997000 0.56827000 0.63431000 1\n Ca Ca3 1 0.01003000 0.06827000 0.36569000 1\n Ca Ca4 1 0.51321000 0.55225000 0.58967000 1\n Ca Ca5 1 0.74876000 0.07842000 0.98980000 1\n Ca Ca6 1 0.74235000 0.60865000 0.25339000 1\n Ca Ca7 1 0.25765000 0.10865000 0.74661000 1\n Ca Ca8 1 0.26928000 0.79958000 0.25319000 1\n Ca Ca9 1 0.73072000 0.29958000 0.74681000 1\n Ca Ca10 1 0.76779000 0.80400000 0.53484000 1\n Ca Ca11 1 0.23221000 0.30400000 0.46516000 1\n Ca Ca12 1 0.53208000 0.79963000 0.89367000 1\n Ca Ca13 1 0.46792000 0.29963000 0.10633000 1\n Ca Ca14 1 0.03135000 0.84484000 0.89371000 1\n Ca Ca15 1 0.96865000 0.34484000 0.10629000 1\n P P16 1 0.23427000 0.39035000 0.78461000 1\n P P17 1 0.76573000 0.89035000 0.21539000 1\n P P18 1 0.71036000 0.32559000 0.37586000 1\n P P19 1 0.28964000 0.82559000 0.62414000 1\n P P20 1 0.76331000 0.04086000 0.68332000 1\n P P21 1 0.23669000 0.54086000 0.31668000 1\n P P22 1 0.23677000 0.07675000 0.08977000 1\n P P23 1 0.76323000 0.57675000 0.91023000 1\n O O24 1 0.71748000 0.49687000 0.78546000 1\n O O25 1 0.16697000 0.18754000 0.15997000 1\n O O26 1 0.58489000 0.60221000 0.00048000 1\n O O27 1 0.41511000 0.10221000 0.99952000 1\n O O28 1 0.24497000 0.43066000 0.22751000 1\n O O29 1 0.75503000 0.93066000 0.77249000 1\n O O30 1 0.42032000 0.60987000 0.30057000 1\n O O31 1 0.57968000 0.10987000 0.69943000 1\n O O32 1 0.76686000 0.62650000 0.48793000 1\n O O33 1 0.23314000 0.12650000 0.51207000 1\n O O34 1 0.26471000 0.76375000 0.01636000 1\n O O35 1 0.73529000 0.26375000 0.98364000 1\n O O36 1 0.92102000 0.53030000 0.01000000 1\n O O37 1 0.07898000 0.03030000 0.99000000 1\n O O38 1 0.83303000 0.68754000 0.84003000 1\n O O39 1 0.95391000 0.86288000 0.29568000 1\n O O40 1 0.26985000 0.51977000 0.77242000 1\n O O41 1 0.73015000 0.01977000 0.22758000 1\n O O42 1 0.39171000 0.32156000 0.71305000 1\n O O43 1 0.60829000 0.82156000 0.28695000 1\n O O44 1 0.04609000 0.36288000 0.70432000 1\n O O45 1 0.07538000 0.61672000 0.26134000 1\n O O46 1 0.22985000 0.36447000 0.94490000 1\n O O47 1 0.77015000 0.86447000 0.05510000 1\n O O48 1 0.71084000 0.41086000 0.25035000 1\n O O49 1 0.28916000 0.91086000 0.74965000 1\n O O50 1 0.90579000 0.26407000 0.37553000 1\n O O51 1 0.09421000 0.76407000 0.62447000 1\n O O52 1 0.54253000 0.24245000 0.34219000 1\n O O53 1 0.45747000 0.74245000 0.65781000 1\n O O54 1 0.67127000 0.38221000 0.51779000 1\n O O55 1 0.32873000 0.88221000 0.48221000 1\n O O56 1 0.78345000 0.00430000 0.52640000 1\n O O57 1 0.21655000 0.50430000 0.47360000 1\n O O58 1 0.92462000 0.11672000 0.73866000 1\n O O59 1 0.28252000 0.99687000 0.21454000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 3, 4 ], "pseudopotential_md5": [ "50b0346df8142885c905516f5c91f0f7", "8f0c7b8a958a80a8fb54c5edbccaafb8", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.00493644528428, 0, 0.010652460569280792 ], [ 0, 2.997080668374318, 0 ], [ 0.010652460569280795, 0, 3.027633412557703 ] ], "dte": [ [ [ 0, -0.12373268985416126, 0 ], [ -0.12373268985416126, 0, -0.13595034755857627 ], [ 0, -0.13595034755857635, 0 ] ], [ [ -0.12373268985416126, 0, -0.13595034755857627 ], [ 0, 0.08832365965690729, 0 ], [ -0.13595034755857627, 0, -0.05268166953045829 ] ], [ [ 0, -0.13595034755857635, 0 ], [ -0.13595034755857627, 0, -0.05268166953045829 ], [ 0, -0.05268166953045829, 0 ] ] ] } },{ "nsites": 60, "MP_id": "mp-24509", "formula": "CdH4(BrO4)2", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_CdH4(BrO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.17020000\n_cell_length_b 9.23820000\n_cell_length_c 12.49250000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdH4(BrO4)2\n_chemical_formula_sum 'Cd4 H16 Br8 O32'\n_cell_volume 712.09175894\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.43530000 0.42910000 0.78230000 1\n Cd Cd1 1 0.93530000 0.07090000 0.21770000 1\n Cd Cd2 1 0.56470000 0.92910000 0.71770000 1\n Cd Cd3 1 0.06470000 0.57090000 0.28230000 1\n H H4 1 0.24100000 0.08800000 0.07300000 1\n H H5 1 0.74100000 0.41200000 0.92700000 1\n H H6 1 0.75900000 0.58800000 0.42700000 1\n H H7 1 0.25900000 0.91200000 0.57300000 1\n H H8 1 0.33300000 0.93500000 0.06200000 1\n H H9 1 0.83300000 0.56500000 0.93800000 1\n H H10 1 0.66700000 0.43500000 0.43800000 1\n H H11 1 0.16700000 0.06500000 0.56200000 1\n H H12 1 0.71000000 0.99700000 0.94700000 1\n H H13 1 0.79000000 0.00300000 0.44700000 1\n H H14 1 0.29000000 0.49700000 0.55300000 1\n H H15 1 0.21000000 0.50300000 0.05300000 1\n H H16 1 0.38800000 0.48800000 0.14200000 1\n H H17 1 0.61200000 0.98800000 0.35800000 1\n H H18 1 0.88800000 0.01200000 0.85800000 1\n H H19 1 0.11200000 0.51200000 0.64200000 1\n Br Br20 1 0.17460000 0.15930000 0.88370000 1\n Br Br21 1 0.67460000 0.34070000 0.11630000 1\n Br Br22 1 0.82540000 0.65930000 0.61630000 1\n Br Br23 1 0.32540000 0.84070000 0.38370000 1\n Br Br24 1 0.21810000 0.71920000 0.88680000 1\n Br Br25 1 0.71810000 0.78080000 0.11320000 1\n Br Br26 1 0.78190000 0.21920000 0.61320000 1\n Br Br27 1 0.28190000 0.28080000 0.38680000 1\n O O28 1 0.93040000 0.77910000 0.19970000 1\n O O29 1 0.67680000 0.24450000 0.49360000 1\n O O30 1 0.82320000 0.75550000 0.99360000 1\n O O31 1 0.32320000 0.74450000 0.00640000 1\n O O32 1 0.56960000 0.22090000 0.69970000 1\n O O33 1 0.06960000 0.27910000 0.30030000 1\n O O34 1 0.43040000 0.72090000 0.80030000 1\n O O35 1 0.17680000 0.25550000 0.50640000 1\n O O36 1 0.39560000 0.73560000 0.28200000 1\n O O37 1 0.89560000 0.76440000 0.71800000 1\n O O38 1 0.60440000 0.23560000 0.21800000 1\n O O39 1 0.10440000 0.26440000 0.78200000 1\n O O40 1 0.74750000 0.50560000 0.66870000 1\n O O41 1 0.24750000 0.99440000 0.33130000 1\n O O42 1 0.17000000 0.53940000 0.88760000 1\n O O43 1 0.75250000 0.49440000 0.16870000 1\n O O44 1 0.09500000 0.76170000 0.42390000 1\n O O45 1 0.59500000 0.73830000 0.57610000 1\n O O46 1 0.90500000 0.26170000 0.07610000 1\n O O47 1 0.40500000 0.23830000 0.92390000 1\n O O48 1 0.22570000 0.48790000 0.12710000 1\n O O49 1 0.72570000 0.01210000 0.87290000 1\n O O50 1 0.77430000 0.98790000 0.37290000 1\n O O51 1 0.27430000 0.51210000 0.62710000 1\n O O52 1 0.79470000 0.51630000 0.40280000 1\n O O53 1 0.29470000 0.98370000 0.59720000 1\n O O54 1 0.20530000 0.01630000 0.09720000 1\n O O55 1 0.70530000 0.48370000 0.90280000 1\n O O56 1 0.67000000 0.96060000 0.11240000 1\n O O57 1 0.25250000 0.00560000 0.83130000 1\n O O58 1 0.33000000 0.46060000 0.38760000 1\n O O59 1 0.83000000 0.03940000 0.61240000 1\n", "ecut": 51, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 4, 3 ], "pseudopotential_md5": [ "63f721ceaa49246271c7eb307fabe70e", "0fc3e6344aabf33cd3c7209e54d0eebd", "c1306e023d87d9d7963c7c888fe85e5e", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.0372360678669157, 0, 0 ], [ 0, 3.3941303680603863, 0 ], [ 0, 0, 3.152699385434991 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 0.04173467429300917 ], [ 0, 0.041734674293009165, 0 ] ], [ [ 0, 0, 0.04173467429300917 ], [ 0, 0, 0 ], [ 0.04173467429300917, 0, 0 ] ], [ [ 0, 0.041734674293009165, 0 ], [ 0.04173467429300917, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 60, "MP_id": "mp-24468", "formula": "H8S(NO2)2", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pna2_1", "space_group_number": 33, "input_params": { "structure": "# generated using pymatgen\ndata_H8S(NO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.83700000\n_cell_length_b 10.61000000\n_cell_length_c 5.96700000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H8S(NO2)2\n_chemical_formula_sum 'H32 S4 N8 O16'\n_cell_volume 496.15945119\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.44500000 0.82800000 0.41200000 1\n H H1 1 0.55500000 0.17200000 0.91200000 1\n H H2 1 0.05500000 0.32800000 0.91200000 1\n H H3 1 0.94500000 0.67200000 0.41200000 1\n H H4 1 0.39600000 0.83000000 0.14200000 1\n H H5 1 0.60400000 0.17000000 0.64200000 1\n H H6 1 0.10400000 0.33000000 0.64200000 1\n H H7 1 0.89600000 0.67000000 0.14200000 1\n H H8 1 0.49000000 0.70700000 0.26500000 1\n H H9 1 0.51000000 0.29300000 0.76500000 1\n H H10 1 0.01000000 0.20700000 0.76500000 1\n H H11 1 0.99000000 0.79300000 0.26500000 1\n H H12 1 0.59200000 0.84200000 0.22200000 1\n H H13 1 0.40800000 0.15800000 0.72200000 1\n H H14 1 0.27100000 0.16400000 0.20200000 1\n H H15 1 0.90800000 0.34200000 0.72200000 1\n H H16 1 0.18200000 0.08800000 0.40800000 1\n H H17 1 0.81800000 0.91200000 0.90800000 1\n H H18 1 0.31800000 0.58800000 0.90800000 1\n H H19 1 0.68200000 0.41200000 0.40800000 1\n H H20 1 0.19100000 0.02000000 0.15700000 1\n H H21 1 0.80900000 0.98000000 0.65700000 1\n H H22 1 0.30900000 0.52000000 0.65700000 1\n H H23 1 0.69100000 0.48000000 0.15700000 1\n H H24 1 0.06400000 0.14000000 0.20600000 1\n H H25 1 0.93600000 0.86000000 0.70600000 1\n H H26 1 0.43600000 0.64000000 0.70600000 1\n H H27 1 0.56400000 0.36000000 0.20600000 1\n H H28 1 0.77100000 0.33600000 0.20200000 1\n H H29 1 0.22900000 0.66400000 0.70200000 1\n H H30 1 0.72900000 0.83600000 0.70200000 1\n H H31 1 0.09200000 0.65800000 0.22200000 1\n S S32 1 0.74300000 0.07900000 0.25000000 1\n S S33 1 0.25700000 0.92100000 0.75000000 1\n S S34 1 0.75700000 0.57900000 0.75000000 1\n S S35 1 0.24300000 0.42100000 0.25000000 1\n N N36 1 0.47960000 0.80010000 0.25600000 1\n N N37 1 0.52040000 0.19990000 0.75600000 1\n N N38 1 0.02040000 0.30010000 0.75600000 1\n N N39 1 0.97960000 0.69990000 0.25600000 1\n N N40 1 0.18080000 0.10420000 0.24500000 1\n N N41 1 0.81920000 0.89580000 0.74500000 1\n N N42 1 0.31920000 0.60420000 0.74500000 1\n N N43 1 0.68080000 0.39580000 0.24500000 1\n O O44 1 0.79400000 0.11800000 0.47700000 1\n O O45 1 0.20600000 0.88200000 0.97700000 1\n O O46 1 0.70600000 0.61800000 0.97700000 1\n O O47 1 0.29400000 0.38200000 0.47700000 1\n O O48 1 0.83900000 0.15400000 0.08300000 1\n O O49 1 0.16100000 0.84600000 0.58300000 1\n O O50 1 0.66100000 0.65400000 0.58300000 1\n O O51 1 0.33900000 0.34600000 0.08300000 1\n O O52 1 0.78400000 0.94300000 0.22200000 1\n O O53 1 0.21600000 0.05700000 0.72200000 1\n O O54 1 0.71600000 0.44300000 0.72200000 1\n O O55 1 0.28400000 0.55700000 0.22200000 1\n O O56 1 0.56100000 0.09800000 0.21200000 1\n O O57 1 0.43900000 0.90200000 0.71200000 1\n O O58 1 0.93900000 0.59800000 0.71200000 1\n O O59 1 0.06100000 0.40200000 0.21200000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 4, 3, 5 ], "pseudopotential_md5": [ "0fc3e6344aabf33cd3c7209e54d0eebd", "d04d977d2ded0820968bcc89f46eb36a", "e138216fe41ba3e27e637b05d9f4fd1d", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.3335094676413846, 0, 0 ], [ 0, 2.346585866328361, 0 ], [ 0, 0, 2.363182838800096 ] ], "dte": [ [ [ 0, 0, -0.37961818014591914 ], [ 0, 0, 0 ], [ -0.37961818014591914, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -0.42868459043888824 ], [ 0, -0.42868459043888824, 0 ] ], [ [ -0.37961818014591914, 0, 0 ], [ 0, -0.42868459043888835, 0 ], [ 0, 0, 0.8133879250128611 ] ] ] } },{ "nsites": 60, "MP_id": "mp-703444", "formula": "B5H12NO12", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Aea2", "space_group_number": 41, "input_params": { "structure": "# generated using pymatgen\ndata_B5H12NO12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.19022461\n_cell_length_b 7.19022461\n_cell_length_c 11.31920000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 100.12450554\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural B5H12NO12\n_chemical_formula_sum 'B10 H24 N2 O24'\n_cell_volume 576.08244792\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.10580000 0.10580000 0.50000000 1\n B B1 1 0.60580000 0.60580000 0.00000000 1\n B B2 1 0.29370000 0.10190000 0.31650000 1\n B B3 1 0.10190000 0.29370000 0.68350000 1\n B B4 1 0.79370000 0.60190000 0.18350000 1\n B B5 1 0.60190000 0.79370000 0.81650000 1\n B B6 1 0.96130000 0.07270000 0.30050000 1\n B B7 1 0.07270000 0.96130000 0.69950000 1\n B B8 1 0.46130000 0.57270000 0.19950000 1\n B B9 1 0.57270000 0.46130000 0.80050000 1\n H H10 1 0.45500000 0.10700000 0.18800000 1\n H H11 1 0.10700000 0.45500000 0.81200000 1\n H H12 1 0.95500000 0.60700000 0.31200000 1\n H H13 1 0.60700000 0.95500000 0.68800000 1\n H H14 1 0.70500000 0.05100000 0.25800000 1\n H H15 1 0.05100000 0.70500000 0.74200000 1\n H H16 1 0.20500000 0.55100000 0.24200000 1\n H H17 1 0.55100000 0.20500000 0.75800000 1\n H H18 1 0.99400000 0.49000000 0.50000000 1\n H H19 1 0.49000000 0.99400000 0.50000000 1\n H H20 1 0.49400000 0.99000000 0.00000000 1\n H H21 1 0.99000000 0.49400000 0.00000000 1\n H H22 1 0.99400000 0.68600000 0.50600000 1\n H H23 1 0.68600000 0.99400000 0.49400000 1\n H H24 1 0.49400000 0.18600000 0.99400000 1\n H H25 1 0.18600000 0.49400000 0.00600000 1\n H H26 1 0.13300000 0.01700000 0.03100000 1\n H H27 1 0.01700000 0.13300000 0.96900000 1\n H H28 1 0.63300000 0.51700000 0.46900000 1\n H H29 1 0.51700000 0.63300000 0.53100000 1\n H H30 1 0.00700000 0.92500000 0.95700000 1\n H H31 1 0.92500000 0.00700000 0.04300000 1\n H H32 1 0.50700000 0.42500000 0.54300000 1\n H H33 1 0.42500000 0.50700000 0.45700000 1\n N N34 1 0.01830000 0.01830000 0.00000000 1\n N N35 1 0.51830000 0.51830000 0.50000000 1\n O O36 1 0.28480000 0.11360000 0.43550000 1\n O O37 1 0.11360000 0.28480000 0.56450000 1\n O O38 1 0.78480000 0.61360000 0.06450000 1\n O O39 1 0.61360000 0.78480000 0.93550000 1\n O O40 1 0.94370000 0.08190000 0.41880000 1\n O O41 1 0.08190000 0.94370000 0.58120000 1\n O O42 1 0.44370000 0.58190000 0.08120000 1\n O O43 1 0.58190000 0.44370000 0.91880000 1\n O O44 1 0.13510000 0.08150000 0.24740000 1\n O O45 1 0.08150000 0.13510000 0.75260000 1\n O O46 1 0.63510000 0.58150000 0.25260000 1\n O O47 1 0.58150000 0.63510000 0.74740000 1\n O O48 1 0.46340000 0.10960000 0.26260000 1\n O O49 1 0.10960000 0.46340000 0.73740000 1\n O O50 1 0.96340000 0.60960000 0.23740000 1\n O O51 1 0.60960000 0.96340000 0.76260000 1\n O O52 1 0.81430000 0.05090000 0.22420000 1\n O O53 1 0.05090000 0.81430000 0.77580000 1\n O O54 1 0.31430000 0.55090000 0.27580000 1\n O O55 1 0.55090000 0.31430000 0.72420000 1\n O O56 1 0.93870000 0.58690000 0.47430000 1\n O O57 1 0.58690000 0.93870000 0.52570000 1\n O O58 1 0.43870000 0.08690000 0.02570000 1\n O O59 1 0.08690000 0.43870000 0.97430000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 4, 4, 3 ], "pseudopotential_md5": [ "a56ac0da7a5d90a8a4b533ffd7c59980", "0fc3e6344aabf33cd3c7209e54d0eebd", "e138216fe41ba3e27e637b05d9f4fd1d", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.167570861336062, 0, 0 ], [ 0, 2.019237514389497, 7.600341803582058e-17 ], [ 0, 2.10518422870917e-16, 2.003266293805824 ] ], "dte": [ [ [ 0, 0, -0.09454755539102074 ], [ 0, 0, 0 ], [ -0.09454755539102074, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0.014713024672455034 ], [ 0, 0.014713024672455033, 0 ] ], [ [ -0.09454755539102074, 0, 0 ], [ 0, 0.014713024672455033, 0 ], [ 0, 0, 0.058238124604529075 ] ] ] } },{ "nsites": 60, "MP_id": "mp-27316", "formula": "Rb5Zr4F21", "crystal_system": "monoclinic", "point_group": "2", "space_group": "P2_1", "space_group_number": 4, "input_params": { "structure": "# generated using pymatgen\ndata_Rb5Zr4F21\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.86800000\n_cell_length_b 11.22200000\n_cell_length_c 11.52000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 98.30000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb5Zr4F21\n_chemical_formula_sum 'Rb10 Zr8 F42'\n_cell_volume 1006.50100318\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.31390000 0.48060000 0.11520000 1\n Rb Rb1 1 0.68610000 0.98060000 0.88480000 1\n Rb Rb2 1 0.02340000 0.50970000 0.74550000 1\n Rb Rb3 1 0.97660000 0.00970000 0.25450000 1\n Rb Rb4 1 0.16500000 0.17180000 0.90570000 1\n Rb Rb5 1 0.83500000 0.67180000 0.09430000 1\n Rb Rb6 1 0.19140000 0.36120000 0.45550000 1\n Rb Rb7 1 0.80860000 0.86120000 0.54450000 1\n Rb Rb8 1 0.28180000 0.02420000 0.60910000 1\n Rb Rb9 1 0.71820000 0.52420000 0.39090000 1\n Zr Zr10 1 0.46480000 0.15990000 0.27580000 1\n Zr Zr11 1 0.53520000 0.65990000 0.72420000 1\n Zr Zr12 1 0.82520000 0.30750000 0.09280000 1\n Zr Zr13 1 0.17480000 0.80750000 0.90720000 1\n Zr Zr14 1 0.49640000 0.34110000 0.77210000 1\n Zr Zr15 1 0.50360000 0.84110000 0.22790000 1\n Zr Zr16 1 0.78300000 0.20000000 0.59320000 1\n Zr Zr17 1 0.21700000 0.70000000 0.40680000 1\n F F18 1 0.94400000 0.10200000 0.71200000 1\n F F19 1 0.05600000 0.60200000 0.28800000 1\n F F20 1 0.62500000 0.06200000 0.60400000 1\n F F21 1 0.37500000 0.56200000 0.39600000 1\n F F22 1 0.94400000 0.12300000 0.49700000 1\n F F23 1 0.05600000 0.62300000 0.50300000 1\n F F24 1 0.48100000 0.16900000 0.81000000 1\n F F25 1 0.51900000 0.66900000 0.19000000 1\n F F26 1 0.88800000 0.35500000 0.56000000 1\n F F27 1 0.11200000 0.85500000 0.44000000 1\n F F28 1 0.43400000 0.33200000 0.30200000 1\n F F29 1 0.56600000 0.83200000 0.69800000 1\n F F30 1 0.54500000 0.30100000 0.59900000 1\n F F31 1 0.45500000 0.80100000 0.40100000 1\n F F32 1 0.32500000 0.20700000 0.12500000 1\n F F33 1 0.34700000 0.40300000 0.88300000 1\n F F34 1 0.29800000 0.13000000 0.38200000 1\n F F35 1 0.70200000 0.63000000 0.61800000 1\n F F36 1 0.61000000 0.00200000 0.32500000 1\n F F37 1 0.39000000 0.50200000 0.67500000 1\n F F38 1 0.01700000 0.89100000 0.98800000 1\n F F39 1 0.98300000 0.39100000 0.01200000 1\n F F40 1 0.00700000 0.79400000 0.76600000 1\n F F41 1 0.99300000 0.29400000 0.23400000 1\n F F42 1 0.35100000 0.99500000 0.19900000 1\n F F43 1 0.64900000 0.49500000 0.80100000 1\n F F44 1 0.10300000 0.65200000 0.96600000 1\n F F45 1 0.89700000 0.15200000 0.03400000 1\n F F46 1 0.23700000 0.77900000 0.24200000 1\n F F47 1 0.76300000 0.27900000 0.75800000 1\n F F48 1 0.28500000 0.94300000 0.84600000 1\n F F49 1 0.71500000 0.44300000 0.15400000 1\n F F50 1 0.32800000 0.69400000 0.82100000 1\n F F51 1 0.67200000 0.19400000 0.17900000 1\n F F52 1 0.34400000 0.70600000 0.58000000 1\n F F53 1 0.65600000 0.20600000 0.42000000 1\n F F54 1 0.74000000 0.79400000 0.31000000 1\n F F55 1 0.26000000 0.29400000 0.69000000 1\n F F56 1 0.36500000 0.81700000 0.04700000 1\n F F57 1 0.63500000 0.31700000 0.95300000 1\n F F58 1 0.67500000 0.70700000 0.87500000 1\n F F59 1 0.65300000 0.90300000 0.11700000 1\n", "ecut": 38, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 3, 3 ], "pseudopotential_md5": [ "a21faa11481294a715e109d32908b245", "aece4acc710b39967ea1c5290a46b496", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 2.2724678409677854, 0, -0.007314106469957945 ], [ 0, 2.3046433795461176, 0 ], [ -0.007314106469957893, 0, 2.2844348200818523 ] ], "dte": [ [ [ 0, -0.061277868762916916, 0 ], [ -0.061277868762916944, 0, -0.10441826670580089 ], [ 0, -0.10441826670580097, 0 ] ], [ [ -0.061277868762916944, 0, -0.10441826670580089 ], [ 0, 0.013399396338698072, 0 ], [ -0.10441826670580089, 0, 0.01828251146437141 ] ], [ [ 0, -0.10441826670580089, 0 ], [ -0.10441826670580089, 0, 0.01828251146437142 ], [ 0, 0.01828251146437142, 0 ] ] ] } },{ "nsites": 60, "MP_id": "mp-29085", "formula": "Sr5Zr3F22", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12", "space_group_number": 18, "input_params": { "structure": "# generated using pymatgen\ndata_Sr5Zr3F22\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.65500000\n_cell_length_b 10.31300000\n_cell_length_c 10.25500000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr5Zr3F22\n_chemical_formula_sum 'Sr10 Zr6 F44'\n_cell_volume 809.59138383\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.26225000 0.79412000 0.25277000 1\n Sr Sr1 1 0.76225000 0.70588000 0.74723000 1\n Sr Sr2 1 0.73775000 0.20588000 0.25277000 1\n Sr Sr3 1 0.23775000 0.29412000 0.74723000 1\n Sr Sr4 1 0.00000000 0.00000000 0.97633000 1\n Sr Sr5 1 0.50000000 0.50000000 0.02367000 1\n Sr Sr6 1 0.50000000 0.00000000 0.93930000 1\n Sr Sr7 1 0.00000000 0.50000000 0.06070000 1\n Sr Sr8 1 0.50000000 0.50000000 0.46122000 1\n Sr Sr9 1 0.00000000 0.00000000 0.53878000 1\n Zr Zr10 1 0.75307000 0.78826000 0.22536000 1\n Zr Zr11 1 0.25307000 0.71174000 0.77464000 1\n Zr Zr12 1 0.24693000 0.21174000 0.22536000 1\n Zr Zr13 1 0.74693000 0.28826000 0.77464000 1\n Zr Zr14 1 0.00000000 0.50000000 0.46166000 1\n Zr Zr15 1 0.50000000 0.00000000 0.53834000 1\n F F16 1 0.71200000 0.10650000 0.47270000 1\n F F17 1 0.21200000 0.39350000 0.52730000 1\n F F18 1 0.28800000 0.89350000 0.47270000 1\n F F19 1 0.78800000 0.60650000 0.52730000 1\n F F20 1 0.73830000 0.38750000 0.11430000 1\n F F21 1 0.23830000 0.11250000 0.88570000 1\n F F22 1 0.26170000 0.61250000 0.11430000 1\n F F23 1 0.76170000 0.88750000 0.88570000 1\n F F24 1 0.71100000 0.89240000 0.60060000 1\n F F25 1 0.21100000 0.60760000 0.39940000 1\n F F26 1 0.28900000 0.10760000 0.60060000 1\n F F27 1 0.78900000 0.39240000 0.39940000 1\n F F28 1 0.91100000 0.39020000 0.62970000 1\n F F29 1 0.41100000 0.10980000 0.37030000 1\n F F30 1 0.56880000 0.34880000 0.63550000 1\n F F31 1 0.08900000 0.60980000 0.62970000 1\n F F32 1 0.74040000 0.65430000 0.07480000 1\n F F33 1 0.24040000 0.84570000 0.92520000 1\n F F34 1 0.25960000 0.34570000 0.07480000 1\n F F35 1 0.75960000 0.15430000 0.92520000 1\n F F36 1 0.98690000 0.79830000 0.12460000 1\n F F37 1 0.48690000 0.70170000 0.87540000 1\n F F38 1 0.01310000 0.20170000 0.12460000 1\n F F39 1 0.51310000 0.29830000 0.87540000 1\n F F40 1 0.52780000 0.84180000 0.12500000 1\n F F41 1 0.02780000 0.65820000 0.87500000 1\n F F42 1 0.47220000 0.15820000 0.12500000 1\n F F43 1 0.97220000 0.34180000 0.87500000 1\n F F44 1 0.78260000 0.98260000 0.16720000 1\n F F45 1 0.28260000 0.51740000 0.83280000 1\n F F46 1 0.21740000 0.01740000 0.16720000 1\n F F47 1 0.71740000 0.48260000 0.83280000 1\n F F48 1 0.56560000 0.65800000 0.29320000 1\n F F49 1 0.06560000 0.84200000 0.70680000 1\n F F50 1 0.43440000 0.34200000 0.29320000 1\n F F51 1 0.93440000 0.15800000 0.70680000 1\n F F52 1 0.90980000 0.61090000 0.29360000 1\n F F53 1 0.40980000 0.88910000 0.70640000 1\n F F54 1 0.09020000 0.38910000 0.29360000 1\n F F55 1 0.59020000 0.11090000 0.70640000 1\n F F56 1 0.93120000 0.84880000 0.36450000 1\n F F57 1 0.43120000 0.65120000 0.63550000 1\n F F58 1 0.06880000 0.15120000 0.36450000 1\n F F59 1 0.58900000 0.89020000 0.37030000 1\n", "ecut": 38, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 4, 3, 3 ], "pseudopotential_md5": [ "9260f71663173a4ca5a763931b7ca0c9", "aece4acc710b39967ea1c5290a46b496", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 2.656684570866786, 0, 0 ], [ 0, 2.5716548600107845, 0 ], [ 0, 0, 2.534999645866343 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -0.01448274972097918 ], [ 0, -0.014482749720979174, 0 ] ], [ [ 0, 0, -0.01448274972097918 ], [ 0, 0, 0 ], [ -0.014482749720979172, 0, 0 ] ], [ [ 0, -0.01448274972097918, 0 ], [ -0.01448274972097918, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 12, "MP_id": "mp-972808", "formula": "SiO2", "crystal_system": "monoclinic", "point_group": "2", "space_group": "P2_1", "space_group_number": 4, "input_params": { "structure": "# generated using pymatgen\ndata_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.78472373\n_cell_length_b 7.86690900\n_cell_length_c 4.92574358\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 116.58356535\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si4 O8'\n_cell_volume 165.80880559\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.44675300 0.06280200 0.13354650 1\n Si Si1 1 0.22842100 0.43644500 0.21553050 1\n Si Si2 1 0.55324700 0.56280200 0.86645350 1\n Si Si3 1 0.77157900 0.93644500 0.78446950 1\n O O4 1 0.58811500 0.07627100 0.88962450 1\n O O5 1 0.35660000 0.24948200 0.19980650 1\n O O6 1 0.85717600 0.44018800 0.99465650 1\n O O7 1 0.28563200 0.47971100 0.55779150 1\n O O8 1 0.41188500 0.57627100 0.11037550 1\n O O9 1 0.64340000 0.74948200 0.80019350 1\n O O10 1 0.14282400 0.94018800 0.00534350 1\n O O11 1 0.71436800 0.97971100 0.44220850 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 8, 5, 7 ], "pseudopotential_md5": [ "c43b6e679740ef26375b1564b7e28ec5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.3499358587515573, 0, -0.004073467455864798 ], [ 0, 2.3492221652009375, 0 ], [ -0.004073467455864771, 0, 2.3494573411208606 ] ], "dte": [ [ [ 0, -0.06565495987463466, 0 ], [ -0.06565495987463459, 0, -0.2790771800442518 ], [ 0, -0.27907718004425175, 0 ] ], [ [ -0.06565495987463464, 0, -0.2790771800442518 ], [ 0, -0.006207078613049427, 0 ], [ -0.2790771800442518, 0, -0.016986504387263547 ] ], [ [ 0, -0.27907718004425175, 0 ], [ -0.27907718004425175, 0, -0.01698650438726355 ], [ 0, -0.01698650438726355, 0 ] ] ] } },{ "nsites": 36, "MP_id": "mp-696735", "formula": "H2O", "crystal_system": "tetragonal", "point_group": "422", "space_group": "P4_12_12", "space_group_number": 92, "input_params": { "structure": "# generated using pymatgen\ndata_H2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.74500000\n_cell_length_b 6.74500000\n_cell_length_c 6.74500000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H2O\n_chemical_formula_sum 'H24 O12'\n_cell_volume 306.86394362\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.48000000 0.17400000 0.52900000 1\n H H1 1 0.52000000 0.82600000 0.02900000 1\n H H2 1 0.67400000 0.02000000 0.27900000 1\n H H3 1 0.32600000 0.98000000 0.77900000 1\n H H4 1 0.82600000 0.52000000 0.97100000 1\n H H5 1 0.17400000 0.48000000 0.47100000 1\n H H6 1 0.02000000 0.67400000 0.72100000 1\n H H7 1 0.98000000 0.32600000 0.22100000 1\n H H8 1 0.61800000 0.33200000 0.46400000 1\n H H9 1 0.38200000 0.66800000 0.96400000 1\n H H10 1 0.83200000 0.88200000 0.21400000 1\n H H11 1 0.16800000 0.11800000 0.71400000 1\n H H12 1 0.66800000 0.38200000 0.03600000 1\n H H13 1 0.33200000 0.61800000 0.53600000 1\n H H14 1 0.88200000 0.83200000 0.78600000 1\n H H15 1 0.11800000 0.16800000 0.28600000 1\n H H16 1 0.80400000 0.13800000 0.65400000 1\n H H17 1 0.19600000 0.86200000 0.15400000 1\n H H18 1 0.63800000 0.69600000 0.40400000 1\n H H19 1 0.36200000 0.30400000 0.90400000 1\n H H20 1 0.86200000 0.19600000 0.84600000 1\n H H21 1 0.13800000 0.80400000 0.34600000 1\n H H22 1 0.69600000 0.63800000 0.59600000 1\n H H23 1 0.30400000 0.36200000 0.09600000 1\n O O24 1 0.90700000 0.09300000 0.75000000 1\n O O25 1 0.09300000 0.90700000 0.25000000 1\n O O26 1 0.59300000 0.59300000 0.50000000 1\n O O27 1 0.40700000 0.40700000 0.00000000 1\n O O28 1 0.60800000 0.19500000 0.46000000 1\n O O29 1 0.39200000 0.80500000 0.96000000 1\n O O30 1 0.69500000 0.89200000 0.21000000 1\n O O31 1 0.30500000 0.10800000 0.71000000 1\n O O32 1 0.80500000 0.39200000 0.04000000 1\n O O33 1 0.19500000 0.60800000 0.54000000 1\n O O34 1 0.89200000 0.69500000 0.79000000 1\n O O35 1 0.10800000 0.30500000 0.29000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "0fc3e6344aabf33cd3c7209e54d0eebd", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.0060144442712766, 0, 0 ], [ 0, 2.0060144442712766, 0 ], [ 0, 0, 2.0045748058091855 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -3.863396178600842e-12 ], [ 0, -3.863396170806835e-12, 0 ] ], [ [ 0, 0, -3.863396178600842e-12 ], [ 0, 0, 0 ], [ -3.863396170806835e-12, 0, 0 ] ], [ [ 0, -3.863396178600842e-12, 0 ], [ -3.863396178600842e-12, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 36, "MP_id": "mp-703459", "formula": "H2O", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3cm", "space_group_number": 185, "input_params": { "structure": "# generated using pymatgen\ndata_H2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.82000015\n_cell_length_b 7.82000015\n_cell_length_c 7.36000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H2O\n_chemical_formula_sum 'H24 O12'\n_cell_volume 389.78216958\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.33330000 0.33330000 0.67400000 1\n H H1 1 0.66670000 0.00000000 0.67400000 1\n H H2 1 0.00000000 0.66670000 0.67400000 1\n H H3 1 0.66670000 0.66670000 0.17400000 1\n H H4 1 0.33330000 0.00000000 0.17400000 1\n H H5 1 0.00000000 0.33330000 0.17400000 1\n H H6 1 0.43800000 0.43800000 0.52600000 1\n H H7 1 0.56200000 0.00000000 0.52600000 1\n H H8 1 0.00000000 0.56200000 0.52600000 1\n H H9 1 0.56200000 0.56200000 0.02600000 1\n H H10 1 0.43800000 0.00000000 0.02600000 1\n H H11 1 0.00000000 0.43800000 0.02600000 1\n H H12 1 0.77200000 0.66700000 0.47500000 1\n H H13 1 0.33300000 0.10500000 0.47500000 1\n H H14 1 0.89500000 0.22800000 0.47500000 1\n H H15 1 0.66700000 0.77200000 0.47500000 1\n H H16 1 0.10500000 0.33300000 0.47500000 1\n H H17 1 0.22800000 0.89500000 0.47500000 1\n H H18 1 0.22800000 0.33300000 0.97500000 1\n H H19 1 0.66700000 0.89500000 0.97500000 1\n H H20 1 0.10500000 0.77200000 0.97500000 1\n H H21 1 0.33300000 0.22800000 0.97500000 1\n H H22 1 0.89500000 0.66700000 0.97500000 1\n H H23 1 0.77200000 0.10500000 0.97500000 1\n O O24 1 0.33330000 0.33330000 0.56250000 1\n O O25 1 0.66670000 0.00000000 0.56250000 1\n O O26 1 0.00000000 0.66670000 0.56250000 1\n O O27 1 0.66670000 0.66670000 0.06250000 1\n O O28 1 0.33330000 0.00000000 0.06250000 1\n O O29 1 0.00000000 0.33330000 0.06250000 1\n O O30 1 0.66670000 0.66670000 0.43750000 1\n O O31 1 0.33330000 0.00000000 0.43750000 1\n O O32 1 0.00000000 0.33330000 0.43750000 1\n O O33 1 0.33330000 0.33330000 0.93750000 1\n O O34 1 0.66670000 0.00000000 0.93750000 1\n O O35 1 0.00000000 0.66670000 0.93750000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 5 ], "pseudopotential_md5": [ "0fc3e6344aabf33cd3c7209e54d0eebd", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 1.6201343977333682, 2.4229282233699415e-12, 0 ], [ 2.422839706639479e-12, 1.6201343977276597, 0 ], [ 0, 0, 1.6062368864954286 ] ], "dte": [ [ [ 0, 0, 0.06202554183148261 ], [ 0, 0, 1.624059223747557e-12 ], [ 0.0620255418314826, 1.624065412502358e-12, 0 ] ], [ [ 0, 0, 1.6240658810133018e-12 ], [ 0, 0, 0.0620255418325071 ], [ 1.6240661597510789e-12, 0.06202554183250709, 0 ] ], [ [ 0.0620255418314826, 1.624072120647459e-12, 0 ], [ 1.6240661597510795e-12, 0.06202554183250709, 0 ], [ 0, 0, 0.3029849943011329 ] ] ] } },{ "nsites": 36, "MP_id": "mp-639506", "formula": "SiO2", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "I2_12_12_1", "space_group_number": 24, "input_params": { "structure": "# generated using pymatgen\ndata_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.16500000\n_cell_length_b 9.20000000\n_cell_length_c 10.61119292\n_cell_angle_alpha 64.30982829\n_cell_angle_beta 67.37269453\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si12 O24'\n_cell_volume 649.54534600\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O0 1 0.25000000 0.80860000 0.00000000 1\n O O1 1 0.75000000 0.69140000 0.00000000 1\n O O2 1 0.41390000 0.97730000 0.07860000 1\n O O3 1 0.99250000 0.52270000 0.92140000 1\n O O4 1 0.08610000 0.05590000 0.92140000 1\n O O5 1 0.50750000 0.44410000 0.07860000 1\n O O6 1 0.11020000 0.76580000 0.28380000 1\n O O7 1 0.89400000 0.73420000 0.71620000 1\n O O8 1 0.38980000 0.04960000 0.71620000 1\n O O9 1 0.60600000 0.45040000 0.28380000 1\n O O10 1 0.40840000 0.65840000 0.18320000 1\n O O11 1 0.09160000 0.84160000 0.81680000 1\n O O12 1 0.84720000 0.88510000 0.21000000 1\n O O13 1 0.55720000 0.61490000 0.79000000 1\n O O14 1 0.65280000 0.09510000 0.79000000 1\n O O15 1 0.94280000 0.40490000 0.21000000 1\n O O16 1 0.75000000 0.09450000 0.00000000 1\n O O17 1 0.25000000 0.40550000 0.00000000 1\n O O18 1 0.95300000 0.20300000 0.09400000 1\n O O19 1 0.54700000 0.29700000 0.90600000 1\n O O20 1 0.68400000 0.93400000 0.63200000 1\n O O21 1 0.81600000 0.56600000 0.36800000 1\n O O22 1 0.80020000 0.75000000 0.50000000 1\n O O23 1 0.69980000 0.25000000 0.50000000 1\n Si Si24 1 0.29690000 0.80140000 0.13660000 1\n Si Si25 1 0.93350000 0.69860000 0.86340000 1\n Si Si26 1 0.20310000 0.93800000 0.86340000 1\n Si Si27 1 0.56650000 0.56200000 0.13660000 1\n Si Si28 1 0.90930000 0.06000000 0.05620000 1\n Si Si29 1 0.46550000 0.44000000 0.94380000 1\n Si Si30 1 0.59070000 0.11620000 0.94380000 1\n Si Si31 1 0.03450000 0.38380000 0.05620000 1\n Si Si32 1 0.73370000 0.75670000 0.66060000 1\n Si Si33 1 0.89430000 0.74330000 0.33940000 1\n Si Si34 1 0.76630000 0.41730000 0.33940000 1\n Si Si35 1 0.60570000 0.08270000 0.66060000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 4, 4 ], "pseudopotential_md5": [ "6a67bb186574a0a5520a65058db4c223", "c43b6e679740ef26375b1564b7e28ec5" ] }, "dte_output": { "eps_inf": [ [ 1.989932285634836, 0, 0 ], [ 0, 1.999885111264786, 0 ], [ 0, 0, 1.93470499755025 ] ], "dte": [ [ [ 0, 0.000005177619095560809, 0 ], [ 0.000005177619095560809, 4.424921815536069e-10, -0.010313721715244618 ], [ 0, -0.010313721715244622, 0 ] ], [ [ 0.0000051776190955607965, 4.424921826940882e-10, -0.010313721715244618 ], [ 4.424921836225323e-10, 0, 0 ], [ -0.010313721715244618, 0, 0 ] ], [ [ 0, -0.010313721715244622, 0 ], [ -0.010313721715244618, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 8, "MP_id": "mp-559122", "formula": "WO3", "crystal_system": "tetragonal", "point_group": "-42m", "space_group": "P-4m2", "space_group_number": 115, "input_params": { "structure": "# generated using pymatgen\ndata_WO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98626056\n_cell_length_b 5.38614908\n_cell_length_c 5.38614908\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural WO3\n_chemical_formula_sum 'W2 O6'\n_cell_volume 115.64381829\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O0 1 0.49212255 0.00000000 0.50000000 1\n O O1 1 0.50787746 0.50000000 0.00000000 1\n O O2 1 0.00000000 0.74907624 0.25092376 1\n O O3 1 0.00000000 0.25092376 0.74907624 1\n O O4 1 0.00000000 0.74907624 0.74907624 1\n O O5 1 0.00000000 0.25092376 0.25092376 1\n W W6 1 0.93555718 0.00000000 0.50000000 1\n W W7 1 0.06444282 0.50000000 0.00000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 9, 7, 7 ], "pseudopotential_md5": [ "6a67bb186574a0a5520a65058db4c223", "5cc2022f801fbc048d974ad783c099de" ] }, "dte_output": { "eps_inf": [ [ 7.91196921587581, -1.33226762955019e-15, 0 ], [ -1.33226762955019e-15, 7.91196921587581, 0 ], [ 0, 0, 4.77824838605936 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -0.06012424618439057 ], [ 0, -0.06012424618439057, 0 ] ], [ [ 0, 0, -0.06012424618439057 ], [ 0, 0, 0 ], [ -0.06012424618439057, 0, 0 ] ], [ [ 0, -0.06012424618439057, 0 ], [ -0.06012424618439057, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 2, "MP_id": "mp-422", "formula": "BeS", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_BeS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.44007449\n_cell_length_b 3.44007449\n_cell_length_c 3.44007449\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeS\n_chemical_formula_sum 'Be1 S1'\n_cell_volume 28.78647866\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.00000000 0.00000000 0.00000000 1\n S S1 1 0.25000000 0.25000000 0.25000000 1\n", "ecut": 44, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "71eb38186aae5de00092c739eca2551f", "d04d977d2ded0820968bcc89f46eb36a" ] }, "dte_output": { "eps_inf": [ [ 5.365099366293376, 1.3322676295501878e-15, -2.220446049250313e-15 ], [ 8.881784197001252e-16, 5.365099366293372, -8.881784197001252e-16 ], [ -2.220446049250313e-15, -8.881784197001252e-16, 5.365099366293375 ] ], "dte": [ [ [ 7.841137952750685e-11, 3.162893916332116e-12, -3.162893916332116e-12 ], [ 3.16272631915554e-12, 3.162740035615675e-12, -2.740728108313344 ], [ -3.16272631915554e-12, -2.740728108313344, 3.162740035615675e-12 ] ], [ [ 3.162740035615675e-12, 3.16272631915554e-12, -2.740728108313344 ], [ 3.162893916332116e-12, 7.841137952750685e-11, -3.162893916332116e-12 ], [ -2.740728108313344, -3.16272631915554e-12, 3.162740035615675e-12 ] ], [ [ -3.162740035615675e-12, -2.740728108313344, 3.16272631915554e-12 ], [ -2.740728108313344, -3.162740035615675e-12, 3.16272631915554e-12 ], [ 3.162893916332116e-12, 3.162893916332116e-12, -7.841137952750685e-11 ] ] ] } },{ "nsites": 2, "MP_id": "mp-252", "formula": "BeTe", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_BeTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97881915\n_cell_length_b 3.97881915\n_cell_length_c 3.97881915\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeTe\n_chemical_formula_sum 'Be1 Te1'\n_cell_volume 44.53973209\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.00000000 0.00000000 0.00000000 1\n Te Te1 1 0.25000000 0.25000000 0.25000000 1\n", "ecut": 44, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "71eb38186aae5de00092c739eca2551f", "9bb5366eae1a3c4e0525d0dc9941a6c5" ] }, "dte_output": { "eps_inf": [ [ 7.405276754321823, 1.3322676295501878e-15, -1.3322676295501878e-15 ], [ 1.3322676295501878e-15, 7.405276754321823, -1.3322676295501878e-15 ], [ -1.3322676295501878e-15, -1.3322676295501878e-15, 7.4052767543218225 ] ], "dte": [ [ [ 4.2412280049821387e-10, -5.76434369930076e-12, 5.76434369930076e-12 ], [ -5.76434369930076e-12, -5.764853026872238e-12, -6.940298019537577 ], [ 5.76434369930076e-12, -6.940298019537577, -5.764853026872238e-12 ] ], [ [ -5.764853026872238e-12, -5.76434369930076e-12, -6.940298019537577 ], [ -5.76434369930076e-12, 4.2412280049821387e-10, 5.76434369930076e-12 ], [ -6.940298019537577, 5.76434369930076e-12, -5.764853026872238e-12 ] ], [ [ 5.764853026872238e-12, -6.940298019537577, -5.76434369930076e-12 ], [ -6.940298019537577, 5.764853026872238e-12, -5.76434369930076e-12 ], [ -5.76434369930076e-12, -5.76434369930076e-12, -4.2412280049821387e-10 ] ] ] } },{ "nsites": 2, "MP_id": "mp-1778", "formula": "BeO", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_BeO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.37092904\n_cell_length_b 2.37092904\n_cell_length_c 2.37092904\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeO\n_chemical_formula_sum 'Be1 O1'\n_cell_volume 9.42411701\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.00000000 0.00000000 0.00000000 1\n O O1 1 0.25000000 0.25000000 0.25000000 1\n", "ecut": 44, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "71eb38186aae5de00092c739eca2551f", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.0797686221317253, -1.1102230246251565e-15, 4.440892098500626e-16 ], [ -8.881784197001252e-16, 3.079768622131725, 4.440892098500626e-16 ], [ 6.661338147750939e-16, 6.661338147750939e-16, 3.0797686221317253 ] ], "dte": [ [ [ 1.415748292135022e-11, 1.0758403785338849e-11, -1.0758403785338849e-11 ], [ 1.0758403785338849e-11, 1.0758473692014104e-11, -0.37855791487246326 ], [ -1.0758403785338849e-11, -0.37855791487246326, 1.0758473692014104e-11 ] ], [ [ 1.0758473692014104e-11, 1.0758403785338849e-11, -0.37855791487246326 ], [ 1.0758403785338849e-11, 1.415748292135022e-11, -1.0758403785338849e-11 ], [ -0.37855791487246326, -1.0758403785338849e-11, 1.0758473692014104e-11 ] ], [ [ -1.0758473692014104e-11, -0.37855791487246326, 1.0758403785338849e-11 ], [ -0.37855791487246326, -1.0758473692014104e-11, 1.0758403785338849e-11 ], [ 1.0758403785338849e-11, 1.0758403785338849e-11, -1.415748292135022e-11 ] ] ] } },{ "nsites": 2, "MP_id": "mp-1541", "formula": "BeSe", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_BeSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.63997358\n_cell_length_b 3.63997358\n_cell_length_c 3.63997358\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeSe\n_chemical_formula_sum 'Be1 Se1'\n_cell_volume 34.10198791\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.00000000 0.00000000 0.00000000 1\n Se Se1 1 0.25000000 0.25000000 0.25000000 1\n", "ecut": 44, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "71eb38186aae5de00092c739eca2551f", "fa0729850e676065240795e36d739da6" ] }, "dte_output": { "eps_inf": [ [ 6.062568225692867, -4.440892098500626e-16, 4.440892098500626e-16 ], [ -4.440892098500626e-16, 6.062568225692867, 4.440892098500626e-16 ], [ 8.881784197001252e-16, 8.881784197001252e-16, 6.062568225692866 ] ], "dte": [ [ [ 1.529501173389659e-10, 2.1747894672597605e-11, -2.1747894672597605e-11 ], [ 2.1747894672597605e-11, 2.1747696916098755e-11, -3.0239179419837856 ], [ -2.1747894672597605e-11, -3.0239179419837856, 2.1747696916098755e-11 ] ], [ [ 2.1747696916098755e-11, 2.1747894672597605e-11, -3.0239179419837856 ], [ 2.1747894672597605e-11, 1.529501173389659e-10, -2.1747894672597605e-11 ], [ -3.0239179419837856, -2.1747894672597605e-11, 2.1747696916098755e-11 ] ], [ [ -2.1747696916098755e-11, -3.0239179419837856, 2.1747894672597605e-11 ], [ -3.0239179419837856, -2.1747696916098755e-11, 2.1747894672597605e-11 ], [ 2.1747894672597605e-11, 2.1747894672597605e-11, -1.529501173389659e-10 ] ] ] } },{ "nsites": 2, "MP_id": "mp-10695", "formula": "ZnS", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_ZnS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81271976\n_cell_length_b 3.81271976\n_cell_length_c 3.81271976\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnS\n_chemical_formula_sum 'Zn1 S1'\n_cell_volume 39.19129897\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n S S0 1 0.25000000 0.25000000 0.25000000 1\n Zn Zn1 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 37, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "d04d977d2ded0820968bcc89f46eb36a", "b7208972faba33e3ca323724c93f623b" ] }, "dte_output": { "eps_inf": [ [ 6.257274749490758, 4.440892098500626e-16, -4.440892098500626e-16 ], [ 4.440892098500626e-16, 6.257274749490758, -4.440892098500626e-16 ], [ -4.440892098500626e-16, -4.440892098500626e-16, 6.257274749490758 ] ], "dte": [ [ [ -8.559330834600294e-10, 5.098397991635347e-11, -5.098397991635347e-11 ], [ 5.098397991635347e-11, 5.098341139525483e-11, -14.336908782828965 ], [ -5.098397991635347e-11, -14.336908782828965, 5.098341139525483e-11 ] ], [ [ 5.098341139525483e-11, 5.098397991635347e-11, -14.336908782828965 ], [ 5.098397991635347e-11, -8.559330834600294e-10, -5.098397991635347e-11 ], [ -14.336908782828965, -5.098397991635347e-11, 5.098341139525483e-11 ] ], [ [ -5.098341139525483e-11, -14.336908782828965, 5.098397991635347e-11 ], [ -14.336908782828965, -5.098341139525483e-11, 5.098397991635347e-11 ], [ 5.098397991635347e-11, 5.098397991635347e-11, 8.559330834600294e-10 ] ] ] } },{ "nsites": 2, "MP_id": "mp-22925", "formula": "AgI", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_AgI\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.70155299\n_cell_length_b 4.70155299\n_cell_length_c 4.70155299\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgI\n_chemical_formula_sum 'Ag1 I1'\n_cell_volume 73.48674431\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.00000000 0.00000000 0.00000000 1\n I I1 1 0.25000000 0.25000000 0.25000000 1\n", "ecut": 43, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "f1387852c259f40e787bda5e49a25a92", "5ef4a49740ca641f136ea9d6dc184ba3" ] }, "dte_output": { "eps_inf": [ [ 5.444840618875182, 1.3322676295501878e-15, -1.3322676295501878e-15 ], [ 1.3322676295501878e-15, 5.444840618875182, -1.3322676295501878e-15 ], [ -1.3322676295501878e-15, -1.3322676295501878e-15, 5.444840618875182 ] ], "dte": [ [ [ -1.2998563553988079e-9, 7.587492259486539e-10, -7.587492259486539e-10 ], [ 7.587492259486539e-10, 7.587494871155905e-10, -12.806958261521425 ], [ -7.587492259486539e-10, -12.806958261521425, 7.587494871155905e-10 ] ], [ [ 7.587494871155905e-10, 7.587492259486539e-10, -12.806958261521425 ], [ 7.587492259486539e-10, -1.2998563553988079e-9, -7.587492259486539e-10 ], [ -12.806958261521425, -7.587492259486539e-10, 7.587494871155905e-10 ] ], [ [ -7.587494871155905e-10, -12.806958261521425, 7.587492259486539e-10 ], [ -12.806958261521425, -7.587494871155905e-10, 7.587492259486539e-10 ], [ 7.587492259486539e-10, 7.587492259486539e-10, 1.2998563553988079e-9 ] ] ] } },{ "nsites": 2, "MP_id": "mp-1190", "formula": "ZnSe", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_ZnSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01212388\n_cell_length_b 4.01212388\n_cell_length_c 4.01212388\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnSe\n_chemical_formula_sum 'Zn1 Se1'\n_cell_volume 45.66758058\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Se Se0 1 0.25000000 0.25000000 0.25000000 1\n Zn Zn1 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 43, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "fa0729850e676065240795e36d739da6", "b7208972faba33e3ca323724c93f623b" ] }, "dte_output": { "eps_inf": [ [ 7.721652311959116, 1.3322676295501878e-15, -1.3322676295501878e-15 ], [ 1.3322676295501878e-15, 7.721652311959116, -1.3322676295501878e-15 ], [ -1.3322676295501878e-15, -1.3322676295501878e-15, 7.721652311959114 ] ], "dte": [ [ [ -2.256593440793104e-9, -1.1721410257256512e-9, 1.1721410257256512e-9 ], [ -1.1721410257256512e-9, -1.1721437029515357e-9, -37.55152228057412 ], [ 1.1721410257256512e-9, -37.55152228057412, -1.1721437029515357e-9 ] ], [ [ -1.1721437029515357e-9, -1.1721410257256512e-9, -37.55152228057412 ], [ -1.1721410257256512e-9, -2.256593440793104e-9, 1.1721410257256512e-9 ], [ -37.55152228057412, 1.1721410257256512e-9, -1.1721437029515357e-9 ] ], [ [ 1.1721437029515357e-9, -37.55152228057412, -1.1721410257256512e-9 ], [ -37.55152228057412, 1.1721437029515357e-9, -1.1721410257256512e-9 ], [ -1.1721410257256512e-9, -1.1721410257256512e-9, 2.256593440793104e-9 ] ] ] } },{ "nsites": 2, "MP_id": "mp-13031", "formula": "MgSe", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_MgSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24617622\n_cell_length_b 4.24617622\n_cell_length_c 4.24617622\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgSe\n_chemical_formula_sum 'Mg1 Se1'\n_cell_volume 54.13511263\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.00000000 0.00000000 0.00000000 1\n Se Se1 1 0.25000000 0.25000000 0.25000000 1\n", "ecut": 43, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "68e56088aa70f21e7fa64900e21985d4", "fa0729850e676065240795e36d739da6" ] }, "dte_output": { "eps_inf": [ [ 4.816391475951268, -1.3322676295501878e-15, 1.3322676295501878e-15 ], [ -2.220446049250313e-15, 4.816391475951266, 2.220446049250313e-15 ], [ 1.3322676295501878e-15, 1.3322676295501878e-15, 4.816391475951266 ] ], "dte": [ [ [ -2.925800766010973e-11, 1.8674391169038322e-10, -1.8674391169038322e-10 ], [ 1.8674391169038322e-10, 1.8674479354330816e-10, -7.722730938459168 ], [ -1.8674391169038322e-10, -7.722730938459168, 1.8674479354330816e-10 ] ], [ [ 1.8674479354330816e-10, 1.8674391169038322e-10, -7.722730938459168 ], [ 1.8674391169038322e-10, -2.925800766010973e-11, -1.8674391169038322e-10 ], [ -7.722730938459168, -1.8674391169038322e-10, 1.8674479354330816e-10 ] ], [ [ -1.8674479354330816e-10, -7.722730938459168, 1.8674391169038322e-10 ], [ -7.722730938459168, -1.8674479354330816e-10, 1.8674391169038322e-10 ], [ 1.8674391169038322e-10, 1.8674391169038322e-10, 2.925800766010973e-11 ] ] ] } },{ "nsites": 2, "MP_id": "mp-2176", "formula": "ZnTe", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_ZnTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.40244682\n_cell_length_b 4.40244682\n_cell_length_c 4.40244682\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnTe\n_chemical_formula_sum 'Zn1 Te1'\n_cell_volume 60.33472779\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.25000000 0.25000000 0.25000000 1\n Zn Zn1 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 40, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "9bb5366eae1a3c4e0525d0dc9941a6c5", "b7208972faba33e3ca323724c93f623b" ] }, "dte_output": { "eps_inf": [ [ 9.802338888473777, 0, -8.881784197001252e-16 ], [ 0, 9.802338888473777, -1.7763568394002505e-15 ], [ 8.881784197001252e-16, -1.7763568394002505e-15, 9.802338888473777 ] ], "dte": [ [ [ -5.085077698740281e-9, -5.253777243011202e-9, 5.253777243011202e-9 ], [ -5.253777243011202e-9, -5.253763829486848e-9, -124.5230405518311 ], [ 5.253777243011202e-9, -124.5230405518311, -5.253763829486848e-9 ] ], [ [ -5.253763829486848e-9, -5.253777243011202e-9, -124.5230405518311 ], [ -5.253777243011202e-9, -5.085077698740281e-9, 5.253777243011202e-9 ], [ -124.5230405518311, 5.253777243011202e-9, -5.253763829486848e-9 ] ], [ [ 5.253763829486848e-9, -124.5230405518311, -5.253777243011202e-9 ], [ -124.5230405518311, 5.253763829486848e-9, -5.253777243011202e-9 ], [ -5.253777243011202e-9, -5.253777243011202e-9, 5.085077698740281e-9 ] ] ] } },{ "nsites": 3, "MP_id": "mp-1434", "formula": "MoS2", "crystal_system": "trigonal", "point_group": "3m", "space_group": "R3m", "space_group_number": 160, "input_params": { "structure": "# generated using pymatgen\ndata_MoS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16300000\n_cell_length_b 3.16300000\n_cell_length_c 6.38984096\n_cell_angle_alpha 75.67024286\n_cell_angle_beta 75.67024286\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoS2\n_chemical_formula_sum 'Mo1 S2'\n_cell_volume 53.05385136\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.00000000 0.00000000 0.00000000 1\n S S1 1 0.58600000 0.58600000 0.24200000 1\n S S2 1 0.74800000 0.74800000 0.75600000 1\n", "ecut": 40, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 13, 13, 6 ], "pseudopotential_md5": [ "5383905d77ffde1151c08672d395cd8b", "d04d977d2ded0820968bcc89f46eb36a" ] }, "dte_output": { "eps_inf": [ [ 15.367567127172197, 4.168931018803953e-15, -3.3991328291502163e-16 ], [ 1.2174937248350453e-15, 15.367567127190839, 1.4736940380780762e-11 ], [ 2.220446049250313e-16, 1.4737100428874328e-11, 6.115792061137026 ] ], "dte": [ [ [ 0.43712241203510915, 0.9940743969594242, 4.7754088499019804 ], [ 0.994074396959424, 0.1457074706786502, 0.015878714356849396 ], [ 4.775408849901979, 0.015878714356848306, -0.05179573593988013 ] ], [ [ 0.994074396959424, 0.14570747067865034, 0.015878714356849163 ], [ 0.1457074706786502, -0.6575774072288071, 4.757073689891198 ], [ 0.01587871435684869, 4.757073689891196, -0.029904282029103012 ] ], [ [ 4.7754088499019804, 0.015878714356848667, -0.05179573593987947 ], [ 0.015878714356848688, 4.757073689891196, -0.029904282029102974 ], [ -0.05179573593987855, -0.029904282029102974, 20.37056786006713 ] ] ] } },{ "nsites": 6, "MP_id": "mp-22909", "formula": "ZnCl2", "crystal_system": "tetragonal", "point_group": "-42m", "space_group": "I-42d", "space_group_number": 122, "input_params": { "structure": "# generated using pymatgen\ndata_ZnCl2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.40000000\n_cell_length_b 5.40000000\n_cell_length_c 6.43122267\n_cell_angle_alpha 114.82365675\n_cell_angle_beta 114.82365675\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnCl2\n_chemical_formula_sum 'Zn2 Cl4'\n_cell_volume 150.90300014\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cl Cl0 1 0.12500000 0.12500000 0.75000000 1\n Cl Cl1 1 0.37500000 0.87500000 0.25000000 1\n Cl Cl2 1 0.87500000 0.37500000 0.25000000 1\n Cl Cl3 1 0.62500000 0.62500000 0.75000000 1\n Zn Zn4 1 0.25000000 0.75000000 0.50000000 1\n Zn Zn5 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 37, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 5, 5, 4 ], "pseudopotential_md5": [ "4639aca3c71f2d7b4f16ff36478bfd25", "b7208972faba33e3ca323724c93f623b" ] }, "dte_output": { "eps_inf": [ [ 3.1712119448700085, 1.4988010838502262e-16, -2.872702076645219e-16 ], [ 0, 3.171211944870008, 0 ], [ -2.220446049250313e-16, 0, 3.3160364709842414 ] ], "dte": [ [ [ 0, -0.006101308838343682, 0 ], [ -0.006101308838344449, -0.006101308838343873, -3.062120552887891 ], [ 0, -3.0621205528878908, 0 ] ], [ [ -0.006101308838343873, -0.006101308838344449, -3.062120552887891 ], [ -0.006101308838343682, 0, 0 ], [ -3.0621205528878908, 0, 0 ] ], [ [ 0, -3.0621205528878908, 0 ], [ -3.0621205528878908, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 6, "MP_id": "mp-27934", "formula": "CdBr2", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_CdBr2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98500000\n_cell_length_b 3.98500000\n_cell_length_c 12.56100000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdBr2\n_chemical_formula_sum 'Cd2 Br4'\n_cell_volume 172.74739157\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.66666667 0.33333333 0.87500000 1\n Cd Cd1 1 0.33333333 0.66666667 0.37500000 1\n Br Br2 1 0.00000000 0.00000000 0.75000000 1\n Br Br3 1 0.00000000 0.00000000 0.25000000 1\n Br Br4 1 0.33333333 0.66666667 0.00000000 1\n Br Br5 1 0.66666667 0.33333333 0.50000000 1\n", "ecut": 51, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 12, 12, 4 ], "pseudopotential_md5": [ "63f721ceaa49246271c7eb307fabe70e", "c1306e023d87d9d7963c7c888fe85e5e" ] }, "dte_output": { "eps_inf": [ [ 4.612295934085287, 0, 0 ], [ 0, 4.612295934081805, 0 ], [ 0, 0, 3.8588285821870936 ] ], "dte": [ [ [ 0, 0, 1.1581096275336957 ], [ 0, 0, -3.038354665469386e-10 ], [ 1.1581096275336957, -3.038354665469386e-10, 0 ] ], [ [ 0, 0, -3.038352626002042e-10 ], [ 0, 0, 1.1581096271817404 ], [ -3.038355089833425e-10, 1.1581096271817404, 0 ] ], [ [ 1.1581096275336957, -3.038355429127334e-10, 0 ], [ -3.038355089833425e-10, 1.1581096271817404, 0 ], [ 0, 0, 1.385826794853924 ] ] ] } },{ "nsites": 5, "MP_id": "mp-22981", "formula": "TlIO3", "crystal_system": "trigonal", "point_group": "3m", "space_group": "R3m", "space_group_number": 160, "input_params": { "structure": "# generated using pymatgen\ndata_TlIO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52360153\n_cell_length_b 4.52360153\n_cell_length_c 4.52360153\n_cell_angle_alpha 89.19072812\n_cell_angle_beta 89.19072812\n_cell_angle_gamma 89.19072812\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlIO3\n_chemical_formula_sum 'Tl1 I1 O3'\n_cell_volume 92.53888390\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n I I0 1 0.50470000 0.50470000 0.50470000 1\n O O1 1 0.90400000 0.46450000 0.46450000 1\n O O2 1 0.46450000 0.90400000 0.46450000 1\n O O3 1 0.46450000 0.46450000 0.90400000 1\n Tl Tl4 1 1.00000000 0.00000000 0.00000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 8, 8, 8 ], "pseudopotential_md5": [ "5ef4a49740ca641f136ea9d6dc184ba3", "6a67bb186574a0a5520a65058db4c223", "01930a1b5dccb652cca2e6c108cc28c3" ] }, "dte_output": { "eps_inf": [ [ 4.874209231574362, -2.220446049250313e-16, 0 ], [ -4.440892098500626e-16, 4.874209231534502, 2.1160850849355484e-11 ], [ 0, 2.1159962670935784e-11, 4.177008298126001 ] ], "dte": [ [ [ 0, -3.08857924578636, -5.672528345632226 ], [ -3.0885792457863612, 0, 0 ], [ -5.6725283456322275, 0, 0 ] ], [ [ -3.0885792457863612, 0, 0 ], [ 0, 3.088579245603456, -5.672528345573865 ], [ 0, -5.672528345573863, -6.515814679352196e-11 ] ], [ [ -5.672528345632226, 0, 0 ], [ 0, -5.672528345573865, -6.51593980381475e-11 ], [ 0, -6.515856387506381e-11, -9.782782857389675 ] ] ] } },{ "nsites": 5, "MP_id": "mp-5020", "formula": "BaTiO3", "crystal_system": "trigonal", "point_group": "3m", "space_group": "R3m", "space_group_number": 160, "input_params": { "structure": "# generated using pymatgen\ndata_BaTiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.00400000\n_cell_length_b 4.00400000\n_cell_length_c 4.00400000\n_cell_angle_alpha 89.87000000\n_cell_angle_beta 90.13000000\n_cell_angle_gamma 90.13000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaTiO3\n_chemical_formula_sum 'Ba1 Ti1 O3'\n_cell_volume 64.19169699\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.00000000 0.00000000 0.00000000 1\n O O1 1 0.51100000 0.48900000 0.98200000 1\n O O2 1 0.51100000 0.98200000 0.48900000 1\n O O3 1 0.01800000 0.48900000 0.48900000 1\n Ti Ti4 1 0.48890000 0.51110000 0.51110000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 8, 8, 8 ], "pseudopotential_md5": [ "a2f3b9aee48643a5d01b61fb839f4a0c", "6a67bb186574a0a5520a65058db4c223", "885941e06f6990d6ee519109f9be668e" ] }, "dte_output": { "eps_inf": [ [ 6.127915233466562, 0, 8.881784197001252e-16 ], [ -2.220446049250313e-16, 6.127915233402007, -6.661338147750939e-16 ], [ 8.881784197001252e-16, -8.881784197001252e-16, 5.699055852430146 ] ], "dte": [ [ [ 0, -0.9637942621431781, -10.885577615924966 ], [ -0.9637942621431789, 0, 0 ], [ -10.885577615924964, -1.202531236496761e-15, 1.202531236496761e-15 ] ], [ [ -0.9637942621431773, 3.0063280912419026e-16, 0 ], [ 0, 0.9637942621310451, -10.885577615787927 ], [ 0, -10.885577615787927, -1.202531236496761e-15 ] ], [ [ -10.885577615924964, -2.254746068431427e-16, 0 ], [ 0, -10.885577615787927, 6.012656182483805e-16 ], [ 0, -3.0063280912419026e-16, -24.510535415802135 ] ] ] } },{ "nsites": 5, "MP_id": "mp-7375", "formula": "KNbO3", "crystal_system": "trigonal", "point_group": "3m", "space_group": "R3m", "space_group_number": 160, "input_params": { "structure": "# generated using pymatgen\ndata_KNbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01600000\n_cell_length_b 4.01600000\n_cell_length_c 4.01600000\n_cell_angle_alpha 89.81700001\n_cell_angle_beta 90.18299999\n_cell_angle_gamma 90.18299999\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KNbO3\n_chemical_formula_sum 'K1 Nb1 O3'\n_cell_volume 64.77008713\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.01300000 0.98700000 0.98700000 1\n Nb Nb1 1 0.50000000 0.50000000 0.50000000 1\n O O2 1 0.53010000 0.46990000 0.96670000 1\n O O3 1 0.53010000 0.96670000 0.46990000 1\n O O4 1 0.03330000 0.46990000 0.46990000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 8, 8, 8 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "25c7cdfeba6cdcb245218a1c435aa626", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 5.40294090300781, 8.881784197001252e-16, 1.3322676295501878e-15 ], [ 8.881784197001252e-16, 5.402940902935947, -2.945532706633003e-11 ], [ 8.881784197001252e-16, -2.945466093251525e-11, 4.883894107815481 ] ], "dte": [ [ [ 0, -7.029972506805057, -15.056276275232792 ], [ -7.029972506805057, 0, 0 ], [ -15.056276275232788, -1.1917927575629537e-15, -1.1917927575629537e-15 ] ], [ [ -7.029972506805057, 0, 0 ], [ 0, 7.029972507147031, -15.056276274987052 ], [ 0, -15.05627627498705, 1.5833443501326867e-10 ] ], [ [ -15.056276275232788, 0, 0 ], [ 0, -15.056276274987052, 1.5833562680602626e-10 ], [ 0, 1.5833443501326867e-10, -20.87916685052583 ] ] ] } },{ "nsites": 5, "MP_id": "mp-4342", "formula": "KNbO3", "crystal_system": "tetragonal", "point_group": "4mm", "space_group": "P4mm", "space_group_number": 99, "input_params": { "structure": "# generated using pymatgen\ndata_KNbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99700000\n_cell_length_b 3.99700000\n_cell_length_c 4.06300000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KNbO3\n_chemical_formula_sum 'K1 Nb1 O3'\n_cell_volume 64.91052457\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.50000000 0.50000000 0.49260000 1\n Nb Nb1 1 0.00000000 0.00000000 0.01580000 1\n O O2 1 0.50000000 0.00000000 0.97490000 1\n O O3 1 0.00000000 0.50000000 0.97490000 1\n O O4 1 0.00000000 0.00000000 0.47660000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 8, 8, 8 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "25c7cdfeba6cdcb245218a1c435aa626", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 6.189157612412394, 0, 0 ], [ 0, 6.189157612412394, 0 ], [ 0, 0, 5.122350755774161 ] ], "dte": [ [ [ 0, 0, -8.849490508733643 ], [ 0, 0, 0 ], [ -8.849490508733647, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -8.849490508733643 ], [ 0, -8.849490508733647, 0 ] ], [ [ -8.84949050873365, 0, 0 ], [ 0, -8.84949050873365, 0 ], [ 0, 0, -24.840380370257627 ] ] ] } },{ "nsites": 8, "MP_id": "mp-7610", "formula": "Li2CaSiO4", "crystal_system": "tetragonal", "point_group": "-42m", "space_group": "I-42m", "space_group_number": 121, "input_params": { "structure": "# generated using pymatgen\ndata_Li2CaSiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.82215237\n_cell_length_b 4.82215237\n_cell_length_c 4.82215237\n_cell_angle_alpha 95.47608699\n_cell_angle_beta 116.89037216\n_cell_angle_gamma 116.89037216\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2CaSiO4\n_chemical_formula_sum 'Li2 Ca1 Si1 O4'\n_cell_volume 82.60637385\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.00000000 0.50000000 0.50000000 1\n Li Li1 1 0.50000000 0.25000000 0.75000000 1\n Li Li2 1 0.50000000 0.75000000 0.25000000 1\n O O3 1 0.00000000 0.66900000 0.04700000 1\n O O4 1 0.00000000 0.04700000 0.66900000 1\n O O5 1 0.37800000 0.33100000 0.33100000 1\n O O6 1 0.62200000 0.95300000 0.95300000 1\n Si Si7 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 44, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "50b0346df8142885c905516f5c91f0f7", "95920038c34b571d4602d3c8edc376fd", "6a67bb186574a0a5520a65058db4c223", "c43b6e679740ef26375b1564b7e28ec5" ] }, "dte_output": { "eps_inf": [ [ 3.043096849151853, 3.621269951483843e-16, 4.2021941586630304e-17 ], [ 0, 3.043096849151853, 0 ], [ 0, 0, 3.1313336634061644 ] ], "dte": [ [ [ 1.204976424764248e-10, -9.099817642697816e-11, -7.903335364846505e-11 ], [ -9.099817642697816e-11, 6.149875254798138e-11, -0.5997435843735498 ], [ -7.903335364846505e-11, -0.5997435843735498, -2.342376571530538e-10 ] ], [ [ -9.099818643056405e-11, 6.149878667884084e-11, -0.5997435843735498 ], [ 6.149872827496323e-11, -3.199938515523281e-11, -7.903326914992592e-11 ], [ -0.5997435843735498, -7.903329131320394e-11, -1.5028644011704817e-10 ] ], [ [ -7.90330696012413e-11, -0.5997435843735498, -2.342376869042656e-10 ], [ -0.59974358437355, -7.903321201358643e-11, -1.5028636458535439e-10 ], [ -2.342375700965104e-10, -1.5028633610288533e-10, -2.5574614010702656e-10 ] ] ] } },{ "nsites": 6, "MP_id": "mp-7848", "formula": "AlPO4", "crystal_system": "tetragonal", "point_group": "-4", "space_group": "I-4", "space_group_number": 82, "input_params": { "structure": "# generated using pymatgen\ndata_AlPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75933294\n_cell_length_b 4.75933294\n_cell_length_c 4.75933294\n_cell_angle_alpha 92.20434921\n_cell_angle_beta 118.73558440\n_cell_angle_gamma 118.73558440\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlPO4\n_chemical_formula_sum 'Al1 P1 O4'\n_cell_volume 77.62424999\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.00000000 0.00000000 0.00000000 1\n O O1 1 0.76390000 0.89380000 0.61010000 1\n O O2 1 0.71630000 0.87010000 0.10620000 1\n O O3 1 0.23610000 0.84620000 0.12990000 1\n O O4 1 0.28370000 0.38990000 0.15380000 1\n P P5 1 0.50000000 0.75000000 0.25000000 1\n", "ecut": 44, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "78862c5e78a128cf554d81281cb3e435", "6a67bb186574a0a5520a65058db4c223", "8f0c7b8a958a80a8fb54c5edbccaafb8" ] }, "dte_output": { "eps_inf": [ [ 2.0504085753243366, 3.566591466597966e-16, 2.609024108107302e-16 ], [ 2.220446049250313e-16, 2.0504085753243366, 0 ], [ 0, 0, 2.0238126020399747 ] ], "dte": [ [ [ 5.930907216515009e-12, -1.976958713440243e-12, 0.3004839021167851 ], [ -1.9769703670130982e-12, 1.4629273838478407e-12, -0.06349600245481132 ], [ 0.30048390211678516, -0.06349600245481132, -3.661058947033169e-12 ] ], [ [ -1.9769897896345237e-12, 1.4629351528964113e-12, -0.06349600245481131 ], [ 1.4629623445664065e-12, -4.3887821515435225e-12, -0.3004839021207668 ], [ -0.06349600245481132, -0.3004839021207668, -3.6610532807460335e-12 ] ], [ [ 0.30048390211678516, -0.06349600245481134, -3.6610476029332526e-12 ], [ -0.06349600245481132, -0.3004839021207668, -3.6610864481761036e-12 ], [ -3.660938836253271e-12, -3.661117524370383e-12, -1.9430620380228096e-12 ] ] ] } },{ "nsites": 8, "MP_id": "mp-560008", "formula": "PNF2", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Cmc2_1", "space_group_number": 36, "input_params": { "structure": "# generated using pymatgen\ndata_PNF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.86000000\n_cell_length_b 5.11029587\n_cell_length_c 5.11029587\n_cell_angle_alpha 63.52349758\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PNF2\n_chemical_formula_sum 'P2 N2 F4'\n_cell_volume 113.60783889\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n F F0 1 0.93200000 0.57600000 0.17400000 1\n F F1 1 0.43200000 0.42400000 0.82600000 1\n F F2 1 0.93200000 0.82600000 0.42400000 1\n F F3 1 0.43200000 0.17400000 0.57600000 1\n N N4 1 0.79700000 0.08500000 0.91500000 1\n N N5 1 0.29700000 0.91500000 0.08500000 1\n P P6 1 0.50000000 0.12900000 0.87100000 1\n P P7 1 0.00000000 0.87100000 0.12900000 1\n", "ecut": 42, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 7 ], "pseudopotential_md5": [ "82c09b18983741da05a8b805736f3791", "e138216fe41ba3e27e637b05d9f4fd1d", "8f0c7b8a958a80a8fb54c5edbccaafb8" ] }, "dte_output": { "eps_inf": [ [ 1.8503906088034512, 0, 0 ], [ 0, 1.9891634677925778, 0 ], [ 0, 0, 2.465643213667162 ] ], "dte": [ [ [ 0, 0, 0.15780043759947673 ], [ 0, 0, 0 ], [ 0.1578004375994769, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0.5877278561994572 ], [ 0, 0.5877278561994572, 0 ] ], [ [ 0.15780043759947693, 0, 0 ], [ 0, 0.5877278561994572, 0 ], [ 0, 0, -0.4045272097690805 ] ] ] } },{ "nsites": 8, "MP_id": "mp-752467", "formula": "NbO2F", "crystal_system": "monoclinic", "point_group": "m", "space_group": "Cc", "space_group_number": 9, "input_params": { "structure": "# generated using pymatgen\ndata_NbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.42163013\n_cell_length_b 5.42163013\n_cell_length_c 5.58512896\n_cell_angle_alpha 92.29243506\n_cell_angle_beta 117.86992876\n_cell_angle_gamma 118.50468999\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbO2F\n_chemical_formula_sum 'Nb2 O4 F2'\n_cell_volume 119.99888317\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n F F0 1 0.51953600 0.96747900 0.40766400 1\n F F1 1 0.94018500 0.88812800 0.90766400 1\n Nb Nb2 1 0.45286600 0.24711100 0.14351500 1\n Nb Nb3 1 0.39640400 0.69064900 0.64351500 1\n O O4 1 0.37431100 0.39610700 0.41365500 1\n O O5 1 0.93571100 0.55051100 0.39881400 1\n O O6 1 0.51754800 0.03934400 0.91365500 1\n O O7 1 0.34830300 0.46310300 0.89881400 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 7 ], "pseudopotential_md5": [ "82c09b18983741da05a8b805736f3791", "25c7cdfeba6cdcb245218a1c435aa626", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 6.075514107039756, -1.6653345369377348e-16, 0.7492623286900907 ], [ 2.898815661656009e-16, 4.14553884034075, -5.157609542377063e-16 ], [ 0.7492623286900923, 8.881784197001252e-16, 5.807371478464043 ] ], "dte": [ [ [ 11.928788761161485, 2.8630704293388654e-11, 10.182899385178391 ], [ 2.8632312378608656e-11, 2.007630898981859, -5.377713097313499e-10 ], [ 10.182899385178395, -5.377728647226809e-10, 8.395023500089248 ] ], [ [ 2.863097241422272e-11, 2.0076308989818608, -5.377712037307631e-10 ], [ 2.007630898981857, 4.384074229730811e-10, 7.400524084423288 ], [ -5.377750633927224e-10, 7.400524084423288, 5.492697799845655e-10 ] ], [ [ 10.182899385178388, -5.377705934566045e-10, 8.395023500089248 ], [ -5.377738210596207e-10, 7.4005240844232905, 5.492701649893151e-10 ], [ 8.395023500089248, 5.492692671771331e-10, 17.022723683454117 ] ] ] } },{ "nsites": 8, "MP_id": "mp-644222", "formula": "CdHClO", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_CdHClO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.66480004\n_cell_length_b 3.66480004\n_cell_length_c 10.23050000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdHClO\n_chemical_formula_sum 'Cd2 H2 Cl2 O2'\n_cell_volume 118.99482077\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.66666667 0.33333333 0.50791000 1\n Cd Cd1 1 0.33333333 0.66666667 0.00791000 1\n H H2 1 0.00000000 0.00000000 0.68000000 1\n H H3 1 0.00000000 0.00000000 0.18000000 1\n Cl Cl4 1 0.66666667 0.33333333 0.84330000 1\n Cl Cl5 1 0.33333333 0.66666667 0.34330000 1\n O O6 1 0.00000000 0.00000000 0.58920000 1\n O O7 1 0.00000000 0.00000000 0.08920000 1\n", "ecut": 51, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 10, 10, 4 ], "pseudopotential_md5": [ "63f721ceaa49246271c7eb307fabe70e", "0fc3e6344aabf33cd3c7209e54d0eebd", "4639aca3c71f2d7b4f16ff36478bfd25", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.85901042259374, -3.5236368682606646e-16, 9.145963291966017e-28 ], [ -8.881784197001252e-16, 3.859010422592186, 1.5841273105840748e-27 ], [ -9.14596329196602e-28, 1.5841273105840745e-27, 3.4388463297641625 ] ], "dte": [ [ [ 0, 0, -0.9701597447690956 ], [ 0, 0, -1.4216562023718532e-10 ], [ -0.9701597447690955, -1.4216562023718532e-10, 0 ] ], [ [ 0, 0, -1.4216555069163964e-10 ], [ 0, 0, -0.9701597449327269 ], [ -1.4216572390807754e-10, -0.9701597449327269, 0 ] ], [ [ -0.9701597447690952, -1.421656641631367e-10, 0 ], [ -1.421658429892095e-10, -0.970159744932727, 0 ], [ 0, 0, 5.676405911499756 ] ] ] } },{ "nsites": 6, "MP_id": "mp-5046", "formula": "BeSO4", "crystal_system": "tetragonal", "point_group": "-4", "space_group": "I-4", "space_group_number": 82, "input_params": { "structure": "# generated using pymatgen\ndata_BeSO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48500022\n_cell_length_b 4.68616191\n_cell_length_c 4.48500022\n_cell_angle_alpha 118.58987030\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 118.58987030\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeSO4\n_chemical_formula_sum 'Be1 S1 O4'\n_cell_volume 69.39753284\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.75000000 0.50000000 0.25000000 1\n O O1 1 0.89000000 0.26000000 0.99000000 1\n O O2 1 0.01000000 0.74000000 0.63000000 1\n O O3 1 0.73000000 0.74000000 0.11000000 1\n O O4 1 0.37000000 0.26000000 0.27000000 1\n S S5 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 44, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "71eb38186aae5de00092c739eca2551f", "6a67bb186574a0a5520a65058db4c223", "d04d977d2ded0820968bcc89f46eb36a" ] }, "dte_output": { "eps_inf": [ [ 2.5719686408695184, -9.855404634171835e-23, 1.2850553931751578e-11 ], [ -9.855404634171835e-23, 2.5719686408695184, -1.2850553931751578e-11 ], [ 1.2850831510036187e-11, -1.2850831510036187e-11, 2.6756172978792048 ] ], "dte": [ [ [ 0.019349222196581604, 0.019349222213160516, 0.5753263739111404 ], [ 0.019349222213160374, 0.02988755655688462, -1.5689881038130644 ], [ 0.5753263739111403, -1.5689881038130644, 0.045796971087236384 ] ], [ [ 0.019349222213160166, 0.029887556556884482, -1.5689881038130644 ], [ 0.029887556556884343, 0.019349222196581604, -0.5753263739111404 ], [ -1.5689881038130649, -0.5753263739111403, 0.045796971087236384 ] ], [ [ 0.5753263739111403, -1.5689881038130644, 0.0457969710872364 ], [ -1.5689881038130644, -0.5753263739111403, 0.0457969710872364 ], [ 0.0457969710872364, 0.0457969710872364, 0 ] ] ] } },{ "nsites": 8, "MP_id": "mp-625150", "formula": "ScHO2", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Cmc2_1", "space_group_number": 36, "input_params": { "structure": "# generated using pymatgen\ndata_ScHO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.24000000\n_cell_length_b 4.01000000\n_cell_length_c 6.70368742\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 103.98442024\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScHO2\n_chemical_formula_sum 'Sc2 H2 O4'\n_cell_volume 84.51556200\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.98400100 0.43939900 0.96800200 1\n H H1 1 0.01599900 0.93939900 0.03199800 1\n O O2 1 0.73400000 0.25000000 0.46800000 1\n O O3 1 0.26600000 0.75000000 0.53200000 1\n O O4 1 0.93400000 0.25000000 0.86800000 1\n O O5 1 0.06600000 0.75000000 0.13200000 1\n Sc Sc6 1 0.33400000 0.25000000 0.66800000 1\n Sc Sc7 1 0.66600000 0.75000000 0.33200000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 10, 8, 5 ], "pseudopotential_md5": [ "0fc3e6344aabf33cd3c7209e54d0eebd", "6a67bb186574a0a5520a65058db4c223", "9c47eb5faa5d309169e03345c127c607" ] }, "dte_output": { "eps_inf": [ [ 3.980775289518172, 9.963111169406163e-12, 0 ], [ 9.96291937838123e-12, 3.4495134917676378, 0 ], [ 0, 0, 3.981274456547882 ] ], "dte": [ [ [ 0, 0, -0.15911491474274037 ], [ 0, 0, -0.0017372116148675592 ], [ -0.15911491474274048, -0.0017372116148677305, 0 ] ], [ [ 0, 0, -0.0017372116148675965 ], [ 0, 0, -1.4978625352484112 ], [ -0.001737211614867584, -1.49786253524841, 0 ] ], [ [ -0.15911491474274042, -0.0017372116148676022, 0 ], [ -0.0017372116148675848, -1.4978625352484103, 0 ], [ 0, 0, -0.392873242632165 ] ] ] } },{ "nsites": 6, "MP_id": "mp-3589", "formula": "BPO4", "crystal_system": "tetragonal", "point_group": "-4", "space_group": "I-4", "space_group_number": 82, "input_params": { "structure": "# generated using pymatgen\ndata_BPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39390000\n_cell_length_b 4.55211763\n_cell_length_c 4.39390000\n_cell_angle_alpha 118.85675909\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 118.85675909\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BPO4\n_chemical_formula_sum 'B1 P1 O4'\n_cell_volume 64.23128504\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.75000000 0.50000000 0.25000000 1\n O O1 1 0.00240000 0.75000000 0.61810000 1\n O O2 1 0.86810000 0.25000000 0.99760000 1\n O O3 1 0.74760000 0.75000000 0.13190000 1\n O O4 1 0.38190000 0.25000000 0.25240000 1\n P P5 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 44, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "a56ac0da7a5d90a8a4b533ffd7c59980", "6a67bb186574a0a5520a65058db4c223", "8f0c7b8a958a80a8fb54c5edbccaafb8" ] }, "dte_output": { "eps_inf": [ [ 2.5486614636169067, 0, 0 ], [ 0, 2.5486614636169067, 0 ], [ 0, 0, 2.5594967570508156 ] ], "dte": [ [ [ 0.0066703154526345865, 0.006670315454157237, -0.021955767845047672 ], [ 0.00667031545415716, 0.011528968987252773, -0.9306596098423255 ], [ -0.021955767845047672, -0.9306596098423258, 0.015296729044821477 ] ], [ [ 0.006670315454157219, 0.011528968987252858, -0.9306596098423255 ], [ 0.011528968987253082, 0.0066703154526345865, 0.021955767845047672 ], [ -0.9306596098423255, 0.021955767845047672, 0.015296729044821477 ] ], [ [ -0.021955767845047672, -0.9306596098423258, 0.015296729044821477 ], [ -0.9306596098423255, 0.021955767845047672, 0.015296729044821477 ], [ 0.015296729044821477, 0.015296729044821477, 0 ] ] ] } },{ "nsites": 12, "MP_id": "mp-561224", "formula": "TeO2", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_TeO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.60530000\n_cell_length_b 4.85570000\n_cell_length_c 7.53000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TeO2\n_chemical_formula_sum 'Te4 O8'\n_cell_volume 168.38552273\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.72600000 0.51200000 0.38300000 1\n Te Te1 1 0.27400000 0.01200000 0.11700000 1\n Te Te2 1 0.22600000 0.98800000 0.61700000 1\n Te Te3 1 0.77400000 0.48800000 0.88300000 1\n O O4 1 0.54900000 0.12000000 0.94000000 1\n O O5 1 0.04900000 0.38000000 0.06000000 1\n O O6 1 0.40600000 0.23400000 0.33300000 1\n O O7 1 0.45100000 0.62000000 0.56000000 1\n O O8 1 0.95100000 0.88000000 0.44000000 1\n O O9 1 0.09400000 0.76600000 0.83300000 1\n O O10 1 0.59400000 0.73400000 0.16700000 1\n O O11 1 0.90600000 0.26600000 0.66700000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 8, 7, 5 ], "pseudopotential_md5": [ "9bb5366eae1a3c4e0525d0dc9941a6c5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 5.75953213470008, 0, 0 ], [ 0, 6.76705452650338, 0 ], [ 0, 0, 7.215536637673025 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -3.787654292665973 ], [ 0, -3.7876542926659718, 0 ] ], [ [ 0, 0, -3.7876542926659713 ], [ 0, 0, 0 ], [ -3.7876542926659713, 0, 0 ] ], [ [ 0, -3.78765429266597, 0 ], [ -3.7876542926659718, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 11, "MP_id": "mp-546757", "formula": "Sn3PO4F3", "crystal_system": "trigonal", "point_group": "3", "space_group": "R3", "space_group_number": 146, "input_params": { "structure": "# generated using pymatgen\ndata_Sn3PO4F3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.02919889\n_cell_length_b 7.02919889\n_cell_length_c 7.02919889\n_cell_angle_alpha 115.20154144\n_cell_angle_beta 115.20154144\n_cell_angle_gamma 115.20154144\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn3PO4F3\n_chemical_formula_sum 'Sn3 P1 O4 F3'\n_cell_volume 190.75833690\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.63330000 0.27320000 0.62950000 1\n Sn Sn1 1 0.62950000 0.63330000 0.27320000 1\n Sn Sn2 1 0.27320000 0.62950000 0.63330000 1\n P P3 1 0.00000000 0.00000000 0.00000000 1\n O O4 1 0.64800000 0.64800000 0.64800000 1\n O O5 1 0.18300000 0.97800000 0.18100000 1\n O O6 1 0.97800000 0.18100000 0.18300000 1\n O O7 1 0.18100000 0.18300000 0.97800000 1\n F F8 1 0.36300000 0.82400000 0.48800000 1\n F F9 1 0.48800000 0.36300000 0.82400000 1\n F F10 1 0.82400000 0.48800000 0.36300000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 8, 6, 6 ], "pseudopotential_md5": [ "82c09b18983741da05a8b805736f3791", "6a67bb186574a0a5520a65058db4c223", "8f0c7b8a958a80a8fb54c5edbccaafb8", "f84a115f23f9b72bbf9f1e82f94244d9" ] }, "dte_output": { "eps_inf": [ [ 3.6537621974785943, 0, 0 ], [ 0, 3.6537621975030015, -2.9372197162216754e-11 ], [ 0, -2.937171163008147e-11, 3.6031622300546755 ] ], "dte": [ [ [ 2.1129897498403873, -0.45991098752921106, 1.4732275513382445 ], [ -0.459910987529211, -2.1129897498598194, 0 ], [ 1.4732275513382445, 5.058266529198231e-17, 0 ] ], [ [ -0.45991098752921106, -2.1129897498598194, 0 ], [ -2.112989749859819, 0.45991098746694914, 1.473227551351793 ], [ 2.6064582792407345e-17, 1.473227551351793, -5.228224284579293e-12 ] ], [ [ 1.4732275513382445, -5.058266529198231e-17, 0 ], [ 0, 1.473227551351793, -5.228198993246646e-12 ], [ -5.945826548007294e-18, -5.228148410581356e-12, 0.46336006165383475 ] ] ] } },{ "nsites": 10, "MP_id": "mp-4187", "formula": "Ge2N2O", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Cmc2_1", "space_group_number": 36, "input_params": { "structure": "# generated using pymatgen\ndata_Ge2N2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.07200000\n_cell_length_b 5.42843739\n_cell_length_c 5.42843739\n_cell_angle_alpha 63.20186667\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge2N2O\n_chemical_formula_sum 'Ge4 N4 O2'\n_cell_volume 133.40928012\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.59500000 0.02000000 0.31000000 1\n Ge Ge1 1 0.09500000 0.98000000 0.69000000 1\n Ge Ge2 1 0.09500000 0.31000000 0.02000000 1\n Ge Ge3 1 0.59500000 0.69000000 0.98000000 1\n N N4 1 0.75600000 0.33400000 0.05200000 1\n N N5 1 0.25600000 0.66600000 0.94800000 1\n N N6 1 0.25600000 0.05200000 0.33400000 1\n N N7 1 0.75600000 0.94800000 0.66600000 1\n O O8 1 0.77000000 0.71400000 0.28600000 1\n O O9 1 0.27000000 0.28600000 0.71400000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 7 ], "pseudopotential_md5": [ "c6b0962d933b720a5ffb128db228a418", "e138216fe41ba3e27e637b05d9f4fd1d", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.837878770322902, 0, 8.371123724725269e-29 ], [ 0, 4.704952962049148, -1.8393348760145415e-28 ], [ 8.371123724725268e-29, -1.8393348760145413e-28, 5.1337282119794985 ] ], "dte": [ [ [ 0, 0, -3.732055758200787 ], [ 0, 0, 0 ], [ -3.732055758200787, 0, 0 ] ], [ [ 0, 0, 1.446535816034779e-16 ], [ 0, 0, -2.6834067270165014 ], [ 1.446535816034779e-16, -2.6834067270165014, 0 ] ], [ [ -3.732055758200787, 0, 0 ], [ 0, -2.6834067270165014, 0 ], [ 0, 0, 18.20210239659492 ] ] ] } },{ "nsites": 9, "MP_id": "mp-10341", "formula": "SrGeTeO6", "crystal_system": "trigonal", "point_group": "32", "space_group": "P312", "space_group_number": 149, "input_params": { "structure": "# generated using pymatgen\ndata_SrGeTeO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.06566000\n_cell_length_b 5.06566000\n_cell_length_c 5.40394000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrGeTeO6\n_chemical_formula_sum 'Sr1 Ge1 Te1 O6'\n_cell_volume 120.09176416\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.33333333 0.66666667 0.00000000 1\n Ge Ge1 1 0.00000000 0.00000000 0.50000000 1\n Te Te2 1 0.66666667 0.33333333 0.50000000 1\n O O3 1 0.71333333 0.04166667 0.68890000 1\n O O4 1 0.95833333 0.67166666 0.68890000 1\n O O5 1 0.32833334 0.28666667 0.68890000 1\n O O6 1 0.71333333 0.67166666 0.31110000 1\n O O7 1 0.32833334 0.04166667 0.31110000 1\n O O8 1 0.95833333 0.28666667 0.31110000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 7, 7, 7 ], "pseudopotential_md5": [ "9260f71663173a4ca5a763931b7ca0c9", "c6b0962d933b720a5ffb128db228a418", "9bb5366eae1a3c4e0525d0dc9941a6c5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.5922071931924684, 0, -4.1354589851956723e-29 ], [ 0, 3.5922071931688726, 7.162825074943531e-29 ], [ 0, 0, 2.9705175260829786 ] ], "dte": [ [ [ 1.6778383697767478, -3.3073543903583413e-12, 1.3771306038645665e-10 ], [ -3.307465412660804e-12, -1.677838396478713, 1.8093283429890366e-22 ], [ 1.3771306098658278e-10, 1.8093283429890366e-22, -5.089201494368106e-9 ] ], [ [ -3.307465412660804e-12, -1.6778383964787122, 1.8093283429890366e-22 ], [ -1.6778383964787127, -9.919842725025774e-12, -4.590435346194327e-11 ], [ 1.8093606547317145e-22, -4.5904353661985326e-11, -1.0030392107818014e-20 ] ], [ [ 1.3771306038645668e-10, 1.8089406020769024e-22, -5.089201494368106e-9 ], [ 1.809457589959748e-22, -4.590435346194329e-11, -1.0030392107818014e-20 ], [ -5.089201494368106e-9, -1.0030392107818014e-20, 0 ] ] ] } },{ "nsites": 9, "MP_id": "mp-10851", "formula": "SiO2", "crystal_system": "hexagonal", "point_group": "622", "space_group": "P6_422", "space_group_number": 181, "input_params": { "structure": "# generated using pymatgen\ndata_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.99650000\n_cell_length_b 4.99650000\n_cell_length_c 5.45430000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si3 O6'\n_cell_volume 117.92379218\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.00000000 0.50000000 0.33333333 1\n Si Si1 1 0.50000000 0.50000000 0.66666667 1\n Si Si2 1 0.50000000 0.00000000 0.00000000 1\n O O3 1 0.58310000 0.79155000 0.83333333 1\n O O4 1 0.79155000 0.58310000 0.50000000 1\n O O5 1 0.79155000 0.20845000 0.16666667 1\n O O6 1 0.41690000 0.20845000 0.83333333 1\n O O7 1 0.20845000 0.41690000 0.50000000 1\n O O8 1 0.20845000 0.79155000 0.16666667 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 7, 7, 7 ], "pseudopotential_md5": [ "c43b6e679740ef26375b1564b7e28ec5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.3463978505881418, 0, 1.6770802896708827e-28 ], [ -6.661338147750939e-16, 2.346397850602365, 2.9047882700976413e-28 ], [ -1.6770802896708825e-28, 2.9047882700976422e-28, 2.3621619578341946 ] ], "dte": [ [ [ 0, 0, -1.983930377808242e-9 ], [ 0, 0, 1.7181341065306712e-9 ], [ -1.9839303779019017e-9, 1.718134106611783e-9, 0 ] ], [ [ 0, 0, 1.7181341065306714e-9 ], [ 0, 0, 0 ], [ 1.7181341066117835e-9, 0, 0 ] ], [ [ -1.983930377808241e-9, 1.7181341065306712e-9, 0 ], [ 1.7181341065306712e-9, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 9, "MP_id": "mp-6922", "formula": "SiO2", "crystal_system": "hexagonal", "point_group": "622", "space_group": "P6_222", "space_group_number": 180, "input_params": { "structure": "# generated using pymatgen\ndata_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.02610000\n_cell_length_b 5.02610000\n_cell_length_c 5.51240000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si3 O6'\n_cell_volume 120.59619514\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.00000000 0.50000000 0.66666667 1\n Si Si1 1 0.50000000 0.50000000 0.33333333 1\n Si Si2 1 0.50000000 0.00000000 0.00000000 1\n O O3 1 0.79100000 0.58200000 0.50000000 1\n O O4 1 0.20900000 0.79100000 0.83333333 1\n O O5 1 0.58200000 0.79100000 0.16666667 1\n O O6 1 0.20900000 0.41800000 0.50000000 1\n O O7 1 0.79100000 0.20900000 0.83333333 1\n O O8 1 0.41800000 0.20900000 0.16666667 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 7, 7, 7 ], "pseudopotential_md5": [ "c43b6e679740ef26375b1564b7e28ec5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.3452580613599814, 0, 0 ], [ 0, 2.3452580613472414, 0 ], [ 0, 0, 2.366674810980366 ] ], "dte": [ [ [ 0, 0, 2.1857074571377166e-9 ], [ 0, 0, -1.892878183113387e-9 ], [ 2.1857074573028628e-9, -1.8928781832564074e-9, 0 ] ], [ [ 0, 0, -1.892878183113387e-9 ], [ 0, 0, 0 ], [ -1.8928781832564074e-9, 0, 0 ] ], [ [ 2.185707457137716e-9, -1.8928781831133858e-9, 0 ], [ -1.8928781831133858e-9, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 9, "MP_id": "mp-223", "formula": "GeO2", "crystal_system": "trigonal", "point_group": "32", "space_group": "P3_221", "space_group_number": 154, "input_params": { "structure": "# generated using pymatgen\ndata_GeO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.90970000\n_cell_length_b 4.90970000\n_cell_length_c 5.62490000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeO2\n_chemical_formula_sum 'Ge3 O6'\n_cell_volume 117.42358893\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.54990000 0.54990000 0.00000000 1\n Ge Ge1 1 0.00000000 0.45010000 0.33333333 1\n Ge Ge2 1 0.45010000 0.00000000 0.66666667 1\n O O3 1 0.30430000 0.39120000 0.24520000 1\n O O4 1 0.60880000 0.91310000 0.91186667 1\n O O5 1 0.08690000 0.69570000 0.57853333 1\n O O6 1 0.39120000 0.30430000 0.75480000 1\n O O7 1 0.69570000 0.08690000 0.42146667 1\n O O8 1 0.91310000 0.60880000 0.08813333 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 7, 7, 6 ], "pseudopotential_md5": [ "c6b0962d933b720a5ffb128db228a418", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.146473891046787, 1.3357131153177249e-11, 1.7476913912054843e-25 ], [ 1.3356871164660333e-11, 3.146473891063789, -3.027090285563248e-25 ], [ 0, 0, 3.2712584040919332 ] ], "dte": [ [ [ 1.8534286953409214, -2.3067644054837064e-11, 8.552146754943689e-9 ], [ -2.3066822323430158e-11, -1.8534286953556007, -7.406376346783043e-9 ], [ 8.552146754903815e-9, -7.406376346748515e-9, 0 ] ], [ [ -2.3066665924654963e-11, -1.8534286953556007, -7.406376346783043e-9 ], [ -1.853428695355601, 0, 0 ], [ -7.406376346748515e-9, 0, 0 ] ], [ [ 8.552146754943689e-9, -7.40637634678304e-9, 0 ], [ -7.40637634678304e-9, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 9, "MP_id": "mp-733", "formula": "GeO2", "crystal_system": "trigonal", "point_group": "32", "space_group": "P3_121", "space_group_number": 152, "input_params": { "structure": "# generated using pymatgen\ndata_GeO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.07020000\n_cell_length_b 5.07020000\n_cell_length_c 5.66740000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeO2\n_chemical_formula_sum 'Ge3 O6'\n_cell_volume 126.17249155\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.54110000 0.54110000 0.00000000 1\n Ge Ge1 1 0.00000000 0.45890000 0.66666667 1\n Ge Ge2 1 0.45890000 0.00000000 0.33333333 1\n O O3 1 0.28800000 0.39900000 0.76540000 1\n O O4 1 0.60100000 0.88900000 0.09873333 1\n O O5 1 0.11100000 0.71200000 0.43206667 1\n O O6 1 0.39900000 0.28800000 0.23460000 1\n O O7 1 0.71200000 0.11100000 0.56793333 1\n O O8 1 0.88900000 0.60100000 0.90126667 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 7, 7, 6 ], "pseudopotential_md5": [ "c6b0962d933b720a5ffb128db228a418", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.0051201256347957, 0, -1.0577295310152288e-26 ], [ 0, 3.005120125639171, 1.8320412883863758e-26 ], [ -1.0577295310152286e-26, 1.8320412883863758e-26, 3.083664599045974 ] ], "dte": [ [ [ 1.9056209962783874, -4.588511319337442e-16, 1.9557157564852006e-8 ], [ 3.059007546224961e-16, -1.9056209962825452, -1.6936995276995325e-8 ], [ 1.9557157565348612e-8, -1.6936995277425406e-8, 0 ] ], [ [ 4.0397572566875534e-16, -1.9056209962825452, -1.6936995276995325e-8 ], [ -1.9056209962825457, 0, 0 ], [ -1.6936995277425396e-8, 0, 0 ] ], [ [ 1.9557157564852006e-8, -1.6936995276995325e-8, 0 ], [ -1.6936995276995325e-8, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 12, "MP_id": "mp-3519", "formula": "ZrSO", "crystal_system": "cubic", "point_group": "23", "space_group": "P2_13", "space_group_number": 198, "input_params": { "structure": "# generated using pymatgen\ndata_ZrSO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.69600000\n_cell_length_b 5.69600000\n_cell_length_c 5.69600000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrSO\n_chemical_formula_sum 'Zr4 S4 O4'\n_cell_volume 184.80339354\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.94300000 0.55700000 0.44300000 1\n Zr Zr1 1 0.55700000 0.44300000 0.94300000 1\n Zr Zr2 1 0.44300000 0.94300000 0.55700000 1\n Zr Zr3 1 0.05700000 0.05700000 0.05700000 1\n S S4 1 0.17800000 0.67800000 0.82200000 1\n S S5 1 0.82200000 0.17800000 0.67800000 1\n S S6 1 0.67800000 0.82200000 0.17800000 1\n S S7 1 0.32200000 0.32200000 0.32200000 1\n O O8 1 0.17800000 0.82200000 0.32200000 1\n O O9 1 0.82200000 0.32200000 0.17800000 1\n O O10 1 0.67800000 0.67800000 0.67800000 1\n O O11 1 0.32200000 0.17800000 0.82200000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 6, 6 ], "pseudopotential_md5": [ "aece4acc710b39967ea1c5290a46b496", "d04d977d2ded0820968bcc89f46eb36a", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 7.9547771342698566, 0, 0 ], [ 0, 7.9547771342698566, 0 ], [ 0, 0, 7.9547771342698566 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 25.991618368695786 ], [ 0, 25.991618368695786, 0 ] ], [ [ 0, 0, 25.991618368695786 ], [ 0, 0, 0 ], [ 25.991618368695786, 0, 0 ] ], [ [ 0, 25.991618368695786, 0 ], [ 25.991618368695786, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 12, "MP_id": "mp-557", "formula": "TeO2", "crystal_system": "tetragonal", "point_group": "422", "space_group": "P4_12_12", "space_group_number": 92, "input_params": { "structure": "# generated using pymatgen\ndata_TeO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.81000000\n_cell_length_b 4.81000000\n_cell_length_c 7.62100000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TeO2\n_chemical_formula_sum 'Te4 O8'\n_cell_volume 176.32021810\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.96322400 0.96322400 0.50000000 1\n Te Te1 1 0.53677600 0.46322400 0.75000000 1\n Te Te2 1 0.46322400 0.53677600 0.25000000 1\n Te Te3 1 0.03677600 0.03677600 0.00000000 1\n O O4 1 0.72912400 0.84612400 0.30412400 1\n O O5 1 0.27087600 0.15387600 0.80412400 1\n O O6 1 0.84612400 0.72912400 0.69587600 1\n O O7 1 0.34612400 0.77087600 0.05412400 1\n O O8 1 0.15387600 0.27087600 0.19587600 1\n O O9 1 0.22912400 0.65387600 0.44587600 1\n O O10 1 0.77087600 0.34612400 0.94587600 1\n O O11 1 0.65387600 0.22912400 0.55412400 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 5 ], "pseudopotential_md5": [ "9bb5366eae1a3c4e0525d0dc9941a6c5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 5.710083168716126, 0, 0 ], [ 0, 5.710083168716126, 0 ], [ 0, 0, 6.373337952380041 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 3.17852159507232e-10 ], [ 0, 3.1785214548172474e-10, 0 ] ], [ [ 0, 0, 3.17852159507232e-10 ], [ 0, 0, 0 ], [ 3.1785214548172474e-10, 0, 0 ] ], [ [ 0, 3.17852159507232e-10, 0 ], [ 3.17852159507232e-10, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 12, "MP_id": "mp-555235", "formula": "SiO2", "crystal_system": "monoclinic", "point_group": "m", "space_group": "Cc", "space_group_number": 9, "input_params": { "structure": "# generated using pymatgen\ndata_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.97586489\n_cell_length_b 4.97586489\n_cell_length_c 8.21690000\n_cell_angle_alpha 90.76066289\n_cell_angle_beta 90.76066289\n_cell_angle_gamma 119.58559602\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si4 O8'\n_cell_volume 176.85729611\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O0 1 0.74940000 0.41580000 0.01980000 1\n O O1 1 0.67930000 0.60870000 0.30820000 1\n O O2 1 0.10870000 0.46810000 0.27030000 1\n O O3 1 0.41580000 0.74940000 0.51980000 1\n O O4 1 0.46810000 0.10870000 0.77030000 1\n O O5 1 0.04150000 0.53550000 0.75340000 1\n O O6 1 0.60870000 0.67930000 0.80820000 1\n O O7 1 0.53550000 0.04150000 0.25340000 1\n Si Si8 1 0.38370000 0.76910000 0.71080000 1\n Si Si9 1 0.71810000 0.43650000 0.83520000 1\n Si Si10 1 0.76910000 0.38370000 0.21080000 1\n Si Si11 1 0.43650000 0.71810000 0.33520000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 5 ], "pseudopotential_md5": [ "6a67bb186574a0a5520a65058db4c223", "c43b6e679740ef26375b1564b7e28ec5" ] }, "dte_output": { "eps_inf": [ [ 2.1535821171138174, 0, -0.002773670957397534 ], [ 0, 2.1595753225575165, 0 ], [ -0.002773670957397535, 0, 2.1566641917951674 ] ], "dte": [ [ [ 0.4098433265414158, 0, 0.011225749239709051 ], [ 0, -0.2832863680517177, 0 ], [ 0.011225749239709055, 0, -0.02480352010370311 ] ], [ [ 0, -0.2832863680517177, 0 ], [ -0.2832863680517176, 0, -0.1684786186966535 ], [ 0, -0.1684786186966535, 0 ] ], [ [ 0.011225749239709055, 0, -0.024803520103703104 ], [ 0, -0.1684786186966535, 0 ], [ -0.02480352010370311, 0, -0.001265065067891875 ] ] ] } },{ "nsites": 12, "MP_id": "mp-2739", "formula": "TeO2", "crystal_system": "tetragonal", "point_group": "422", "space_group": "P4_32_12", "space_group_number": 96, "input_params": { "structure": "# generated using pymatgen\ndata_TeO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.81000000\n_cell_length_b 4.81000000\n_cell_length_c 7.61300000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TeO2\n_chemical_formula_sum 'Te4 O8'\n_cell_volume 176.13512930\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.02689000 0.02689000 0.00000000 1\n Te Te1 1 0.47311000 0.52689000 0.75000000 1\n Te Te2 1 0.52689000 0.47311000 0.25000000 1\n Te Te3 1 0.97311000 0.97311000 0.50000000 1\n O O4 1 0.25790000 0.13860000 0.18620000 1\n O O5 1 0.36140000 0.75790000 0.93620000 1\n O O6 1 0.63860000 0.24210000 0.43620000 1\n O O7 1 0.75790000 0.36140000 0.06380000 1\n O O8 1 0.24210000 0.63860000 0.56380000 1\n O O9 1 0.74210000 0.86140000 0.68620000 1\n O O10 1 0.13860000 0.25790000 0.81380000 1\n O O11 1 0.86140000 0.74210000 0.31380000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 5 ], "pseudopotential_md5": [ "9bb5366eae1a3c4e0525d0dc9941a6c5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 5.3194803320877515, 0, 0 ], [ 0, 5.3194803320877515, 0 ], [ 0, 0, 6.1072344045651 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -1.6737909382135055e-10 ], [ 0, -1.6737908526678948e-10, 0 ] ], [ [ 0, 0, -1.6737909382135055e-10 ], [ 0, 0, 0 ], [ -1.6737908526678948e-10, 0, 0 ] ], [ [ 0, -1.6737909382135065e-10, 0 ], [ -1.6737909382135065e-10, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 12, "MP_id": "mp-7029", "formula": "SiO2", "crystal_system": "tetragonal", "point_group": "422", "space_group": "P4_32_12", "space_group_number": 96, "input_params": { "structure": "# generated using pymatgen\ndata_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.93290000\n_cell_length_b 4.93290000\n_cell_length_c 6.46450000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si4 O8'\n_cell_volume 157.30392633\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.18229500 0.18229500 0.00000000 1\n Si Si1 1 0.31770500 0.68229500 0.75000000 1\n Si Si2 1 0.68229500 0.31770500 0.25000000 1\n Si Si3 1 0.81770500 0.81770500 0.50000000 1\n O O4 1 0.63543000 0.73166000 0.69807000 1\n O O5 1 0.36457000 0.26834000 0.19807000 1\n O O6 1 0.73166000 0.63543000 0.30193000 1\n O O7 1 0.23166000 0.86457000 0.94807000 1\n O O8 1 0.26834000 0.36457000 0.80193000 1\n O O9 1 0.13543000 0.76834000 0.55193000 1\n O O10 1 0.86457000 0.23166000 0.05193000 1\n O O11 1 0.76834000 0.13543000 0.44807000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 5 ], "pseudopotential_md5": [ "c43b6e679740ef26375b1564b7e28ec5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.450039285048106, 0, 0 ], [ 0, 2.450039285048106, 0 ], [ 0, 0, 2.384299332753686 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 4.532298214509316e-13 ], [ 0, 4.532297867187781e-13, 0 ] ], [ [ 0, 0, 4.532298214509316e-13 ], [ 0, 0, 0 ], [ 4.532297867187781e-13, 0, 0 ] ], [ [ 0, 4.532298214509316e-13, 0 ], [ 4.532298214509316e-13, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 12, "MP_id": "mp-554089", "formula": "SiO2", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pna2_1", "space_group_number": 33, "input_params": { "structure": "# generated using pymatgen\ndata_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04820000\n_cell_length_b 6.65680000\n_cell_length_c 4.93710000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si4 O8'\n_cell_volume 165.91054325\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.05215000 0.62500000 0.00000000 1\n Si Si1 1 0.44785000 0.12500000 0.50000000 1\n Si Si2 1 0.94785000 0.37500000 0.50000000 1\n Si Si3 1 0.55215000 0.87500000 0.00000000 1\n O O4 1 0.64569000 0.30999000 0.43150000 1\n O O5 1 0.35431000 0.69001000 0.93150000 1\n O O6 1 0.14569000 0.19001000 0.43150000 1\n O O7 1 0.52858000 0.93150000 0.31851000 1\n O O8 1 0.97142000 0.43150000 0.81851000 1\n O O9 1 0.85431000 0.80999000 0.93150000 1\n O O10 1 0.02858000 0.56850000 0.31851000 1\n O O11 1 0.47142000 0.06850000 0.81851000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 5, 7 ], "pseudopotential_md5": [ "c43b6e679740ef26375b1564b7e28ec5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.3659964935107713, 0, 0 ], [ 0, 2.3194938779434526, 0 ], [ 0, 0, 2.3570714530263586 ] ], "dte": [ [ [ 0, 0, -0.30720825551180087 ], [ 0, 0, 0 ], [ -0.30720825551180087, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -0.4036119102577108 ], [ 0, -0.4036119102577108, 0 ] ], [ [ -0.30720825551180087, 0, 0 ], [ 0, -0.4036119102577109, 0 ], [ 0, 0, 0.4634107003111117 ] ] ] } },{ "nsites": 12, "MP_id": "mp-554573", "formula": "SiO2", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Ama2", "space_group_number": 40, "input_params": { "structure": "# generated using pymatgen\ndata_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.05186103\n_cell_length_b 5.05199957\n_cell_length_c 8.27000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00090711\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si4 O8'\n_cell_volume 182.78765927\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O0 1 0.00000000 0.59200000 0.00000000 1\n O O1 1 0.56200000 0.03700000 0.54000000 1\n O O2 1 0.67200000 0.25900000 0.25000000 1\n O O3 1 0.43800000 0.47500000 0.46000000 1\n O O4 1 0.32800000 0.58700000 0.75000000 1\n O O5 1 0.43800000 0.47500000 0.04000000 1\n O O6 1 0.00000000 0.59200000 0.50000000 1\n O O7 1 0.56200000 0.03700000 0.96000000 1\n Si Si8 1 0.33334000 0.66667000 0.93760000 1\n Si Si9 1 0.66666000 0.33333000 0.43760000 1\n Si Si10 1 0.33334000 0.66667000 0.56240000 1\n Si Si11 1 0.66666000 0.33333000 0.06240000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 5 ], "pseudopotential_md5": [ "6a67bb186574a0a5520a65058db4c223", "c43b6e679740ef26375b1564b7e28ec5" ] }, "dte_output": { "eps_inf": [ [ 2.1873913748046028, 0, 0 ], [ 0, 2.181055172056633, 0 ], [ 0, 0, 2.1908401878506174 ] ], "dte": [ [ [ 0, 0, -0.46815418351493243 ], [ 0, 0, 0 ], [ -0.46815418351493243, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0.4474123155441143 ], [ 0, 0.4474123155441141, -8.987071363896606e-8 ] ], [ [ -0.46815418351493243, 0, 0 ], [ 0, 0.4474123155441141, -8.987071366765533e-8 ], [ 0, -8.98707137732321e-8, -0.01077996620395737 ] ] ] } },{ "nsites": 12, "MP_id": "mp-7812", "formula": "GeO2", "crystal_system": "tetragonal", "point_group": "422", "space_group": "P4_12_12", "space_group_number": 92, "input_params": { "structure": "# generated using pymatgen\ndata_GeO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.99000000\n_cell_length_b 4.99000000\n_cell_length_c 7.06000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeO2\n_chemical_formula_sum 'Ge4 O8'\n_cell_volume 175.79470600\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.67200000 0.67200000 0.50000000 1\n Ge Ge1 1 0.82800000 0.17200000 0.75000000 1\n Ge Ge2 1 0.17200000 0.82800000 0.25000000 1\n Ge Ge3 1 0.32800000 0.32800000 0.00000000 1\n O O4 1 0.83400000 0.74500000 0.28500000 1\n O O5 1 0.16600000 0.25500000 0.78500000 1\n O O6 1 0.74500000 0.83400000 0.71500000 1\n O O7 1 0.24500000 0.66600000 0.03500000 1\n O O8 1 0.25500000 0.16600000 0.21500000 1\n O O9 1 0.33400000 0.75500000 0.46500000 1\n O O10 1 0.66600000 0.24500000 0.96500000 1\n O O11 1 0.75500000 0.33400000 0.53500000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 5 ], "pseudopotential_md5": [ "c6b0962d933b720a5ffb128db228a418", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.070887231095339, 0, 0 ], [ 0, 3.070887231095339, 0 ], [ 0, 0, 3.050636733254829 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -1.4524658436081514e-11 ], [ 0, -1.452465839610744e-11, 0 ] ], [ [ 0, 0, -1.4524658436081514e-11 ], [ 0, 0, 0 ], [ -1.452465839610744e-11, 0, 0 ] ], [ [ 0, -1.4524658436081514e-11, 0 ], [ -1.4524658436081514e-11, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 12, "MP_id": "mp-7787", "formula": "HfSO", "crystal_system": "cubic", "point_group": "23", "space_group": "P2_13", "space_group_number": 198, "input_params": { "structure": "# generated using pymatgen\ndata_HfSO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.68240000\n_cell_length_b 5.68240000\n_cell_length_c 5.68240000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSO\n_chemical_formula_sum 'Hf4 S4 O4'\n_cell_volume 183.48281944\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.68100000 0.81900000 0.18100000 1\n Hf Hf1 1 0.81900000 0.18100000 0.68100000 1\n Hf Hf2 1 0.18100000 0.68100000 0.81900000 1\n Hf Hf3 1 0.31900000 0.31900000 0.31900000 1\n S S4 1 0.91750000 0.41750000 0.08250000 1\n S S5 1 0.08250000 0.91750000 0.41750000 1\n S S6 1 0.41750000 0.08250000 0.91750000 1\n S S7 1 0.58250000 0.58250000 0.58250000 1\n O O8 1 0.40420000 0.59580000 0.09580000 1\n O O9 1 0.59580000 0.09580000 0.40420000 1\n O O10 1 0.90420000 0.90420000 0.90420000 1\n O O11 1 0.09580000 0.40420000 0.59580000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 6, 6 ], "pseudopotential_md5": [ "265c8be12185883798f1f720570796cc", "d04d977d2ded0820968bcc89f46eb36a", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 7.2868663018974535, 0, 0 ], [ 0, 7.2868663018974535, 0 ], [ 0, 0, 7.2868663018974535 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 20.90897546224873 ], [ 0, 20.90897546224873, 0 ] ], [ [ 0, 0, 20.90897546224873 ], [ 0, 0, 0 ], [ 20.90897546224873, 0, 0 ] ], [ [ 0, 20.90897546224873, 0 ], [ 20.90897546224873, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 12, "MP_id": "mp-7648", "formula": "SiO2", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "C222_1", "space_group_number": 20, "input_params": { "structure": "# generated using pymatgen\ndata_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.00840000\n_cell_length_b 5.13963564\n_cell_length_c 8.17860000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.15887518\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si4 O8'\n_cell_volume 183.84839919\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O0 1 0.62690000 0.51520000 0.45650000 1\n O O1 1 0.11170000 0.48480000 0.54350000 1\n O O2 1 0.37310000 0.48480000 0.95650000 1\n O O3 1 0.88830000 0.51520000 0.04350000 1\n O O4 1 0.33010000 0.66020000 0.25000000 1\n O O5 1 0.66990000 0.33980000 0.75000000 1\n O O6 1 0.40390000 0.00000000 0.00000000 1\n O O7 1 0.59610000 0.00000000 0.50000000 1\n Si Si8 1 0.74920000 0.33420000 0.56260000 1\n Si Si9 1 0.41500000 0.66580000 0.43740000 1\n Si Si10 1 0.25080000 0.66580000 0.06260000 1\n Si Si11 1 0.58500000 0.33420000 0.93740000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 5 ], "pseudopotential_md5": [ "6a67bb186574a0a5520a65058db4c223", "c43b6e679740ef26375b1564b7e28ec5" ] }, "dte_output": { "eps_inf": [ [ 2.1512338234063932, -6.781882055945648e-12, 0 ], [ -6.781908368225231e-12, 2.150405779488293, 0 ], [ 0, 0, 2.156096296771849 ] ], "dte": [ [ [ 0, 0, 5.792879776537837e-9 ], [ 0, 0, 0.15339519825955786 ], [ 5.792879789658789e-9, 0.15339519825955789, 0 ] ], [ [ 0, 0, 0.15339519825955786 ], [ 0, 0, 0 ], [ 0.15339519825955777, 0, 0 ] ], [ [ 5.792879776304049e-9, 0.15339519825955789, 0 ], [ 0.15339519825955777, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 12, "MP_id": "mp-10796", "formula": "HgSeO4", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pmn2_1", "space_group_number": 31, "input_params": { "structure": "# generated using pymatgen\ndata_HgSeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.73110000\n_cell_length_b 4.93080000\n_cell_length_c 4.98900000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgSeO4\n_chemical_formula_sum 'Hg2 Se2 O8'\n_cell_volume 165.58345261\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.50000000 0.14591000 0.50000000 1\n Hg Hg1 1 0.00000000 0.85409000 0.00000000 1\n Se Se2 1 0.50000000 0.65953000 0.98060000 1\n Se Se3 1 0.00000000 0.34047000 0.48060000 1\n O O4 1 0.50000000 0.70040000 0.30720000 1\n O O5 1 0.00000000 0.29960000 0.80720000 1\n O O6 1 0.50000000 0.33300000 0.91640000 1\n O O7 1 0.00000000 0.66700000 0.41640000 1\n O O8 1 0.69240000 0.80960000 0.83380000 1\n O O9 1 0.80760000 0.19040000 0.33380000 1\n O O10 1 0.19240000 0.19040000 0.33380000 1\n O O11 1 0.30760000 0.80960000 0.83380000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 7, 7 ], "pseudopotential_md5": [ "8498ae09a9c21c6f6fe5589a5e2a2fcc", "fa0729850e676065240795e36d739da6", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.868661015051152, 0, 0 ], [ 0, 4.425010812183386, 0 ], [ 0, 0, 4.437111040045064 ] ], "dte": [ [ [ 0, 0, -3.178519650442276 ], [ 0, 0, 0 ], [ -3.178519650442276, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -2.8359042693589633 ], [ 0, -2.835904269358962, 0 ] ], [ [ -3.178519650442276, 0, 0 ], [ 0, -2.835904269358962, 0 ], [ 0, 0, 0.05236948045318736 ] ] ] } },{ "nsites": 12, "MP_id": "mp-28264", "formula": "RbH3O2", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Cmc2_1", "space_group_number": 36, "input_params": { "structure": "# generated using pymatgen\ndata_RbH3O2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12000000\n_cell_length_b 5.98752737\n_cell_length_c 6.08000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 110.12372543\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbH3O2\n_chemical_formula_sum 'Rb2 H6 O4'\n_cell_volume 140.82885120\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.52400000 0.04800000 0.07000000 1\n H H1 1 0.47600000 0.95200000 0.57000000 1\n H H2 1 0.31200000 0.22400000 0.29000000 1\n H H3 1 0.68800000 0.77600000 0.79000000 1\n H H4 1 0.08800000 0.77600000 0.79000000 1\n H H5 1 0.91200000 0.22400000 0.29000000 1\n O O6 1 0.83680000 0.67360000 0.75000000 1\n O O7 1 0.46820000 0.93640000 0.85410000 1\n O O8 1 0.16320000 0.32640000 0.25000000 1\n O O9 1 0.53180000 0.06360000 0.35410000 1\n Rb Rb10 1 0.84821000 0.69642000 0.25000000 1\n Rb Rb11 1 0.15179000 0.30358000 0.75000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 8, 6, 6 ], "pseudopotential_md5": [ "0fc3e6344aabf33cd3c7209e54d0eebd", "6a67bb186574a0a5520a65058db4c223", "a21faa11481294a715e109d32908b245" ] }, "dte_output": { "eps_inf": [ [ 2.669299963717607, 7.233631860154396e-12, 0 ], [ 7.233547094642745e-12, 2.536982428838155, 0 ], [ 0, 0, 4.1643019444933715 ] ], "dte": [ [ [ 0, 0, 0.1283754340569786 ], [ 0, 0, 0.0015207097666808036 ], [ 0.12837543405697868, 0.0015207097666808036, 0 ] ], [ [ 0, 0, 0.0015207097666808014 ], [ 0, 0, 0.13356891071005808 ], [ 0.0015207097666807997, 0.13356891071005808, 0 ] ], [ [ 0.1283754340569786, 0.00152070976668079, 0 ], [ 0.0015207097666807997, 0.13356891071005808, 0 ], [ 0, 0, 37.91590536543376 ] ] ] } },{ "nsites": 12, "MP_id": "mp-27608", "formula": "Be4TeO7", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_Be4TeO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.35774808\n_cell_length_b 5.35774808\n_cell_length_c 5.35774808\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be4TeO7\n_chemical_formula_sum 'Be4 Te1 O7'\n_cell_volume 108.75065236\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.62700000 0.62700000 0.11900000 1\n Be Be1 1 0.62700000 0.11900000 0.62700000 1\n Be Be2 1 0.11900000 0.62700000 0.62700000 1\n Be Be3 1 0.62700000 0.62700000 0.62700000 1\n O O4 1 0.75000000 0.75000000 0.75000000 1\n O O5 1 0.25320000 0.25320000 0.74680000 1\n O O6 1 0.74680000 0.25320000 0.74680000 1\n O O7 1 0.25320000 0.74680000 0.25320000 1\n O O8 1 0.74680000 0.74680000 0.25320000 1\n O O9 1 0.25320000 0.74680000 0.74680000 1\n O O10 1 0.74680000 0.25320000 0.25320000 1\n Te Te11 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 44, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 2, 2, 2 ], "pseudopotential_md5": [ "71eb38186aae5de00092c739eca2551f", "6a67bb186574a0a5520a65058db4c223", "9bb5366eae1a3c4e0525d0dc9941a6c5" ] }, "dte_output": { "eps_inf": [ [ 3.369748466152664, 4.440892098500626e-16, -4.440892098500626e-16 ], [ 4.440892098500626e-16, 3.369748466152664, -4.440892098500626e-16 ], [ -4.440892098500626e-16, -4.440892098500626e-16, 3.369748466152664 ] ], "dte": [ [ [ -5.88144671062083e-11, -7.806683447639367e-11, 7.806683447639367e-11 ], [ -7.806683447639367e-11, -7.806683588529076e-11, -0.09779006549595683 ], [ 7.806683447639367e-11, -0.09779006549595683, -7.806683588529076e-11 ] ], [ [ -7.806683588529076e-11, -7.806683447639367e-11, -0.09779006549595683 ], [ -7.806683447639367e-11, -5.88144671062083e-11, 7.806683447639367e-11 ], [ -0.09779006549595683, 7.806683447639367e-11, -7.806683588529076e-11 ] ], [ [ 7.806683588529076e-11, -0.09779006549595683, -7.806683447639367e-11 ], [ -0.09779006549595683, 7.806683588529076e-11, -7.806683447639367e-11 ], [ -7.806683447639367e-11, -7.806683447639367e-11, 5.88144671062083e-11 ] ] ] } },{ "nsites": 12, "MP_id": "mp-9844", "formula": "BaAl2B2O7", "crystal_system": "trigonal", "point_group": "32", "space_group": "R32", "space_group_number": 155, "input_params": { "structure": "# generated using pymatgen\ndata_BaAl2B2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.00100000\n_cell_length_b 5.00100000\n_cell_length_c 8.62371979\n_cell_angle_alpha 73.14467327\n_cell_angle_beta 73.14467327\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaAl2B2O7\n_chemical_formula_sum 'Ba1 Al2 B2 O7'\n_cell_volume 176.00344109\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.43170000 0.43170000 0.70490000 1\n Al Al1 1 0.56830000 0.56830000 0.29510000 1\n B B2 1 0.26290000 0.26290000 0.21130000 1\n B B3 1 0.73710000 0.73710000 0.78870000 1\n Ba Ba4 1 0.00000000 0.00000000 0.00000000 1\n O O5 1 0.52013000 0.04063000 0.79781000 1\n O O6 1 0.64143000 0.52013000 0.79781000 1\n O O7 1 0.04063000 0.64143000 0.79781000 1\n O O8 1 0.50000000 0.50000000 0.50000000 1\n O O9 1 0.95937000 0.47987000 0.20219000 1\n O O10 1 0.35857000 0.95937000 0.20219000 1\n O O11 1 0.47987000 0.35857000 0.20219000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 8, 8, 4 ], "pseudopotential_md5": [ "78862c5e78a128cf554d81281cb3e435", "a56ac0da7a5d90a8a4b533ffd7c59980", "a2f3b9aee48643a5d01b61fb839f4a0c", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.6115917045997645, 7.663336816848243e-16, 0 ], [ 2.6326446228113276e-17, 2.6115917045901704, 2.908812689679969e-12 ], [ 0, 2.90878432451791e-12, 2.3400439980865455 ] ], "dte": [ [ [ 1.3743292562166722, -2.1480945801277753e-13, -3.0287083965763856e-13 ], [ -2.153576896288422e-13, -1.3743292562088627, -2.622938412082575e-13 ], [ -3.0287065946796026e-13, -2.6229368515941864e-13, 0 ] ], [ [ -2.1521540210188377e-13, -1.3743292562088618, -2.622938412082575e-13 ], [ -1.3743292562088623, 0, 0 ], [ -2.6229368515941864e-13, 0, 0 ] ], [ [ -3.0287083965763856e-13, -2.622938412082574e-13, 0 ], [ -2.622938412082575e-13, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 12, "MP_id": "mp-753798", "formula": "Rb2SnO3", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Cmc2_1", "space_group_number": 36, "input_params": { "structure": "# generated using pymatgen\ndata_Rb2SnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.88784200\n_cell_length_b 6.67583166\n_cell_length_c 6.67583166\n_cell_angle_alpha 68.87108760\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2SnO3\n_chemical_formula_sum 'Rb4 Sn2 O6'\n_cell_volume 244.76103862\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O0 1 0.50640200 0.86604500 0.88821200 1\n O O1 1 0.00640200 0.88821200 0.86604500 1\n O O2 1 0.29529700 0.34575300 0.65424700 1\n O O3 1 0.79529700 0.65424700 0.34575300 1\n O O4 1 0.00640200 0.13395500 0.11178800 1\n O O5 1 0.50640200 0.11178800 0.13395500 1\n Rb Rb6 1 0.74490200 0.51763400 0.80669600 1\n Rb Rb7 1 0.24490200 0.80669600 0.51763400 1\n Rb Rb8 1 0.24490200 0.48236600 0.19330400 1\n Rb Rb9 1 0.74490200 0.19330400 0.48236600 1\n Sn Sn10 1 0.26209700 0.08768500 0.91231500 1\n Sn Sn11 1 0.76209700 0.91231500 0.08768500 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 6, 6 ], "pseudopotential_md5": [ "6a67bb186574a0a5520a65058db4c223", "a21faa11481294a715e109d32908b245", "f84a115f23f9b72bbf9f1e82f94244d9" ] }, "dte_output": { "eps_inf": [ [ 3.0999474101930273, 0, 7.208750145733829e-29 ], [ 0, 3.189704657253288, -1.48275169419429e-28 ], [ 7.208750145733829e-29, -1.4827516941942905e-28, 3.5906637585467642 ] ], "dte": [ [ [ 0, 0, 1.0616958594415569 ], [ 0, 0, -3.1537911910243596e-16 ], [ 1.0616958594415573, 0, 0 ] ], [ [ 0, 0, 1.5768955955121798e-16 ], [ 0, 0, -1.5168045474883225 ], [ 0, -1.5168045474883225, 0 ] ], [ [ 1.0616958594415566, 0, 0 ], [ 0, -1.5168045474883225, 0 ], [ 0, 0, 1.004753530916668 ] ] ] } },{ "nsites": 12, "MP_id": "mp-559091", "formula": "SiO2", "crystal_system": "hexagonal", "point_group": "622", "space_group": "P6_322", "space_group_number": 182, "input_params": { "structure": "# generated using pymatgen\ndata_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.00999988\n_cell_length_b 5.00999988\n_cell_length_c 8.18000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si4 O8'\n_cell_volume 177.81130387\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.66666667 0.33333333 0.97000000 1\n Si Si1 1 0.66666667 0.33333333 0.53000000 1\n Si Si2 1 0.33333333 0.66666667 0.03000000 1\n Si Si3 1 0.33333333 0.66666667 0.47000000 1\n O O4 1 0.00000000 0.42500050 0.00000000 1\n O O5 1 0.42500050 0.42500050 0.50000000 1\n O O6 1 0.57499950 0.00000000 0.50000000 1\n O O7 1 0.57499950 0.57499950 0.00000000 1\n O O8 1 0.00000000 0.57499950 0.50000000 1\n O O9 1 0.66666667 0.33333333 0.75000000 1\n O O10 1 0.33333333 0.66666667 0.25000000 1\n O O11 1 0.42500050 0.00000000 0.00000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 7, 7, 5 ], "pseudopotential_md5": [ "c43b6e679740ef26375b1564b7e28ec5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.2106904126637836, 0, 0 ], [ 0, 2.2106904126652083, 0 ], [ 0, 0, 2.229492462676121 ] ], "dte": [ [ [ 0, 0, 1.7886682994187533e-10 ], [ 0, 0, -1.5490321862414622e-10 ], [ 1.7886683029077261e-10, -1.5490321892630018e-10, 0 ] ], [ [ 0, 0, -1.5490321862414622e-10 ], [ 0, 0, 0 ], [ -1.5490321892630018e-10, 0, 0 ] ], [ [ 1.7886682994187528e-10, -1.5490321862414622e-10, 0 ], [ -1.549032186241462e-10, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 12, "MP_id": "mp-555891", "formula": "SiO2", "crystal_system": "monoclinic", "point_group": "2", "space_group": "P2_1", "space_group_number": 4, "input_params": { "structure": "# generated using pymatgen\ndata_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.00860000\n_cell_length_b 8.21170000\n_cell_length_c 5.03159962\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 119.57899951\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si4 O8'\n_cell_volume 179.97531489\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.37800000 0.06250000 0.65130000 1\n Si Si1 1 0.62200000 0.56250000 0.34870000 1\n Si Si2 1 0.71500000 0.93800000 0.31970000 1\n Si Si3 1 0.28500000 0.43800000 0.68030000 1\n O O4 1 0.06200000 0.97500000 0.47100000 1\n O O5 1 0.93800000 0.47500000 0.52900000 1\n O O6 1 0.55500000 0.98800000 0.97300000 1\n O O7 1 0.43900000 0.52800000 0.52900000 1\n O O8 1 0.66400000 0.75100000 0.33100000 1\n O O9 1 0.44500000 0.48800000 0.02700000 1\n O O10 1 0.56100000 0.02800000 0.47100000 1\n O O11 1 0.33600000 0.25100000 0.66900000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 5, 7 ], "pseudopotential_md5": [ "c43b6e679740ef26375b1564b7e28ec5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.093634506995211, 0, -0.0018282235500804793 ], [ 0, 2.109810703436538, 0 ], [ -0.001828223550080832, 0, 2.088804736367881 ] ], "dte": [ [ [ 0, -0.016365867363883593, 0 ], [ -0.01636586736388362, 0, -0.06362164957054231 ], [ 0, -0.06362164957054231, 0 ] ], [ [ -0.016365867363883613, 0, -0.06362164957054231 ], [ 0, -0.014781579897828172, 0 ], [ -0.0636216495705423, 0, -0.07253020600276941 ] ], [ [ 0, -0.06362164957054231, 0 ], [ -0.0636216495705423, 0, -0.07253020600276941 ], [ 0, -0.07253020600276941, 0 ] ] ] } },{ "nsites": 12, "MP_id": "mp-554151", "formula": "SiO2", "crystal_system": "tetragonal", "point_group": "-4", "space_group": "I-4", "space_group_number": 82, "input_params": { "structure": "# generated using pymatgen\ndata_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77020020\n_cell_length_b 6.57539986\n_cell_length_c 6.57539986\n_cell_angle_alpha 82.43946365\n_cell_angle_beta 68.73200071\n_cell_angle_gamma 68.73200071\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si4 O8'\n_cell_volume 179.10756932\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O0 1 0.58014000 0.52609000 0.90983000 1\n O O1 1 0.51003000 0.90983000 0.47391000 1\n O O2 1 0.89377000 0.09017000 0.52609000 1\n O O3 1 0.08099000 0.79674000 0.81022000 1\n O O4 1 0.68795000 0.20326000 0.18978000 1\n O O5 1 0.12227000 0.18978000 0.79674000 1\n O O6 1 0.01606000 0.47391000 0.09017000 1\n O O7 1 0.10879000 0.81022000 0.20326000 1\n Si Si8 1 0.85161000 0.34825000 0.99663000 1\n Si Si9 1 0.80014000 0.00337000 0.34825000 1\n Si Si10 1 0.15176000 0.99663000 0.65175000 1\n Si Si11 1 0.19649000 0.65175000 0.00337000 1\n", "ecut": 44, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 5, 4, 4 ], "pseudopotential_md5": [ "6a67bb186574a0a5520a65058db4c223", "c43b6e679740ef26375b1564b7e28ec5" ] }, "dte_output": { "eps_inf": [ [ 2.236154557541267, 0, 7.54885043363629e-12 ], [ 0, 2.236154557541267, 0 ], [ 7.548767269179945e-12, 0, 2.227405837358785 ] ], "dte": [ [ [ 0, 0, -0.45411303727295305 ], [ 0, 0, 0.03326086294306389 ], [ -0.454113037272953, 0.033260862943063844, 0.000027168380480064455 ] ], [ [ 0, 0, 0.03326086294306389 ], [ 0, 0, 0.45637939082194573 ], [ 0.03326086294306387, 0.45637939082194556, 0.0003205525359873545 ] ], [ [ -0.454113037272953, 0.03326086294306383, 0.000027168380480062246 ], [ 0.03326086294306383, 0.45637939082194556, 0.00032055253598742094 ], [ 0.000027168380480062246, 0.0003205525359873671, 0.0010870741013840144 ] ] ] } },{ "nsites": 12, "MP_id": "mp-4236", "formula": "BaZnO2", "crystal_system": "trigonal", "point_group": "32", "space_group": "P3_121", "space_group_number": 152, "input_params": { "structure": "# generated using pymatgen\ndata_BaZnO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.92700000\n_cell_length_b 5.92700000\n_cell_length_c 6.70700000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaZnO2\n_chemical_formula_sum 'Ba3 Zn3 O6'\n_cell_volume 204.04633222\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.65000000 0.00000000 0.83333333 1\n Ba Ba1 1 0.00000000 0.65000000 0.16666667 1\n Ba Ba2 1 0.35000000 0.35000000 0.50000000 1\n Zn Zn3 1 0.50000000 0.50000000 0.00000000 1\n Zn Zn4 1 0.00000000 0.50000000 0.66666667 1\n Zn Zn5 1 0.50000000 0.00000000 0.33333333 1\n O O6 1 0.19000000 0.41000000 0.85000000 1\n O O7 1 0.59000000 0.78000000 0.18333333 1\n O O8 1 0.22000000 0.81000000 0.51666667 1\n O O9 1 0.78000000 0.59000000 0.81666667 1\n O O10 1 0.41000000 0.19000000 0.15000000 1\n O O11 1 0.81000000 0.22000000 0.48333333 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 7, 7, 6 ], "pseudopotential_md5": [ "a2f3b9aee48643a5d01b61fb839f4a0c", "b7208972faba33e3ca323724c93f623b", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.132669310593658, -5.698699921862463e-16, 0 ], [ -4.440892098500626e-16, 4.132669310644925, 0 ], [ 0, 0, 4.227456057543133 ] ], "dte": [ [ [ -2.657953586968676, 0, -2.520511880444307e-8 ], [ 0, 2.6579535870121758, 2.182827319023118e-8 ], [ -2.5205118804813706e-8, 2.182827319055216e-8, 0 ] ], [ [ 0, 2.6579535870121758, 2.182827319023118e-8 ], [ 2.6579535870121758, 0, 0 ], [ 2.182827319055216e-8, 0, 0 ] ], [ [ -2.520511880444307e-8, 2.182827319023118e-8, 0 ], [ 2.182827319023118e-8, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 12, "MP_id": "mp-570136", "formula": "CuI", "crystal_system": "trigonal", "point_group": "3m", "space_group": "P3m1", "space_group_number": 156, "input_params": { "structure": "# generated using pymatgen\ndata_CuI\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25000001\n_cell_length_b 4.25000001\n_cell_length_c 20.86000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuI\n_chemical_formula_sum 'Cu6 I6'\n_cell_volume 326.30430149\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.00000000 0.00000000 0.79170000 1\n Cu Cu1 1 0.33333333 0.66666667 0.04167000 1\n Cu Cu2 1 0.00000000 0.00000000 0.45830000 1\n Cu Cu3 1 0.00000000 0.00000000 0.12500000 1\n Cu Cu4 1 0.66666667 0.33333333 0.70830000 1\n Cu Cu5 1 0.33333333 0.66666667 0.37500000 1\n I I6 1 0.00000000 0.00000000 0.33330000 1\n I I7 1 0.00000000 0.00000000 0.66670000 1\n I I8 1 0.33333333 0.66666667 0.16670000 1\n I I9 1 0.33333333 0.66666667 0.50000000 1\n I I10 1 0.66666667 0.33333333 0.83330000 1\n I I11 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 42, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 11, 11, 2 ], "pseudopotential_md5": [ "b0d81a5826bd6cd72c8cc71f12f95127", "5ef4a49740ca641f136ea9d6dc184ba3" ] }, "dte_output": { "eps_inf": [ [ 6.49212931117994, -3.948015475423321e-11, 0 ], [ -3.9480418934090267e-11, 6.492129311228195, 0 ], [ 0, 0, 4.945828273614396 ] ], "dte": [ [ [ -1.1366812561656576e-10, 0.0029522120361734276, -0.8789980947651407 ], [ 0.002952212036173427, -3.784693061974134e-11, -1.4736610234641217e-10 ], [ -0.8789980947651407, -1.4736610234641217e-10, 1.5474401838862536e-21 ] ], [ [ 0.002952212036173427, -3.7846930283266097e-11, -1.4736610844050605e-10 ], [ -3.784692935142138e-11, -0.0029522119487466135, -0.8789980949503234 ], [ -1.4736612643908125e-10, -0.8789980949503234, -2.153419731962587e-10 ] ], [ [ -0.8789980947651407, -1.4736617083334208e-10, 1.5474694291734502e-21 ], [ -1.4736612643908125e-10, -0.8789980949503234, -2.153419731962587e-10 ], [ 1.5474773621460726e-21, -2.153419731962587e-10, 1.2572118060711006 ] ] ] } },{ "nsites": 12, "MP_id": "mp-5784", "formula": "Na2GeO3", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Cmc2_1", "space_group_number": 36, "input_params": { "structure": "# generated using pymatgen\ndata_Na2GeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.91800000\n_cell_length_b 6.22400000\n_cell_length_c 6.25204369\n_cell_angle_alpha 119.85173066\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2GeO3\n_chemical_formula_sum 'Na4 Ge2 O6'\n_cell_volume 165.98072959\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.53641000 0.16296000 0.00000000 1\n Ge Ge1 1 0.03641000 0.83704000 0.00000000 1\n Na Na2 1 0.50000000 0.49258000 0.66480000 1\n Na Na3 1 0.50000000 0.82778000 0.33520000 1\n Na Na4 1 0.00000000 0.50742000 0.33520000 1\n Na Na5 1 0.00000000 0.17222000 0.66480000 1\n O O6 1 0.39613000 0.89723000 0.00000000 1\n O O7 1 0.89613000 0.10277000 0.00000000 1\n O O8 1 0.47603000 0.43040000 0.27192000 1\n O O9 1 0.97603000 0.56960000 0.72808000 1\n O O10 1 0.47603000 0.15848000 0.72808000 1\n O O11 1 0.97603000 0.84152000 0.27192000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 6, 6 ], "pseudopotential_md5": [ "c6b0962d933b720a5ffb128db228a418", "46c0edc0dbb85158a81fb84cd55fe3e3", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.6908186467149124, 8.250067295989538e-12, 0 ], [ 8.250060641096288e-12, 2.718779294339691, 0 ], [ 0, 0, 2.7837531624694054 ] ], "dte": [ [ [ 0, 0, 0.36386950479310404 ], [ 0, 0, 0.0000016719569979581398 ], [ 0.36386950479310404, 0.0000016719569980061968, 0 ] ], [ [ 0, 0, 0.0000016719569978999702 ], [ 0, 0, 0.06970591828886143 ], [ 0.0000016719569979581038, 0.06970591828886138, 0 ] ], [ [ 0.3638695047931039, 0.0000016719569980061962, 0 ], [ 0.000001671956997952366, 0.06970591828886143, 0 ], [ 0, 0, -0.09202257045750527 ] ] ] } },{ "nsites": 12, "MP_id": "mp-15349", "formula": "Li2GeO3", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Cmc2_1", "space_group_number": 36, "input_params": { "structure": "# generated using pymatgen\ndata_Li2GeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.84300000\n_cell_length_b 5.48100000\n_cell_length_c 5.54200589\n_cell_angle_alpha 119.63652454\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2GeO3\n_chemical_formula_sum 'Li4 Ge2 O6'\n_cell_volume 127.86477466\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.50000000 0.17820000 0.00000000 1\n Ge Ge1 1 0.00000000 0.82180000 0.00000000 1\n Li Li2 1 0.01530000 0.16820000 0.64840000 1\n Li Li3 1 0.51530000 0.83180000 0.35160000 1\n Li Li4 1 0.51530000 0.48020000 0.64840000 1\n Li Li5 1 0.01530000 0.51980000 0.35160000 1\n O O6 1 0.87030000 0.13150000 0.00000000 1\n O O7 1 0.40860000 0.46950000 0.30440000 1\n O O8 1 0.40860000 0.16510000 0.69560000 1\n O O9 1 0.37030000 0.86850000 0.00000000 1\n O O10 1 0.90860000 0.83490000 0.30440000 1\n O O11 1 0.90860000 0.53050000 0.69560000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 6, 6 ], "pseudopotential_md5": [ "c6b0962d933b720a5ffb128db228a418", "95920038c34b571d4602d3c8edc376fd", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.9775252997547743, -1.0862200028327607e-11, 0 ], [ -1.0862209693198098e-11, 2.9755330115627676, -5.517026154144347e-32 ], [ 0, 0, 3.1004429138301437 ] ], "dte": [ [ [ 0, 0, 0.5449822003051297 ], [ 0, 0, -0.00003385813854769065 ], [ 0.5449822003051297, -0.000033858138547656014, 0 ] ], [ [ 0, 0, -0.000033858138547646304 ], [ 0, 0, -0.29945180954576334 ], [ -0.000033858138547684034, -0.29945180954576334, 0 ] ], [ [ 0.5449822003051297, -0.000033858138547656014, 0 ], [ -0.000033858138547707026, -0.29945180954576334, 0 ], [ 0, 0, 0.5682456477912162 ] ] ] } },{ "nsites": 16, "MP_id": "mp-15573", "formula": "Tl3AsO4", "crystal_system": "hexagonal", "point_group": "6", "space_group": "P6_3", "space_group_number": 173, "input_params": { "structure": "# generated using pymatgen\ndata_Tl3AsO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.51700000\n_cell_length_b 8.51700000\n_cell_length_c 5.23300000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl3AsO4\n_chemical_formula_sum 'Tl6 As2 O8'\n_cell_volume 328.74159712\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.73664999 0.09189999 0.00000000 1\n Tl Tl1 1 0.90810001 0.64475000 0.00000000 1\n Tl Tl2 1 0.64475000 0.73664999 0.50000000 1\n Tl Tl3 1 0.26335001 0.90810001 0.50000000 1\n Tl Tl4 1 0.09189999 0.35525000 0.50000000 1\n Tl Tl5 1 0.35525000 0.26335001 0.00000000 1\n As As6 1 0.33333333 0.66666667 0.98610000 1\n As As7 1 0.66666667 0.33333333 0.48610000 1\n O O8 1 0.60309999 0.12009999 0.58300000 1\n O O9 1 0.48300000 0.60309999 0.08300000 1\n O O10 1 0.12009999 0.51700000 0.08300000 1\n O O11 1 0.87990001 0.48300000 0.58300000 1\n O O12 1 0.33333333 0.66666667 0.66300000 1\n O O13 1 0.39690001 0.87990001 0.08300000 1\n O O14 1 0.66666667 0.33333333 0.16300000 1\n O O15 1 0.51700000 0.39690001 0.58300000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 8 ], "pseudopotential_md5": [ "01930a1b5dccb652cca2e6c108cc28c3", "b7c975bd6799af77a50e149053ff0ea6", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.7396097631148395, 0, 2.5186804124481454e-26 ], [ 0, 4.739609763115312, 4.362482442388999e-26 ], [ 2.518680412448146e-26, 4.362482442388999e-26, 5.019309638428521 ] ], "dte": [ [ [ 0, 0, 3.127299879046161 ], [ 0, 0, 1.3334075543976035e-9 ], [ 3.127299879046162, 1.3334075543976035e-9, 0 ] ], [ [ 0, 0, 1.3334074427791685e-9 ], [ 0, 0, 3.1272998805862438 ], [ 1.3334074730531418e-9, 3.1272998805862438, 0 ] ], [ [ 3.127299879046162, 1.333407345999556e-9, 0 ], [ 1.3334074730531416e-9, 3.1272998805862438, 0 ], [ 0, 0, -14.798037458606883 ] ] ] } },{ "nsites": 16, "MP_id": "mp-715584", "formula": "MoO3", "crystal_system": "monoclinic", "point_group": "m", "space_group": "Pc", "space_group_number": 7, "input_params": { "structure": "# generated using pymatgen\ndata_MoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.18479275\n_cell_length_b 5.49600046\n_cell_length_c 5.69551076\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.01621743\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoO3\n_chemical_formula_sum 'Mo4 O12'\n_cell_volume 224.90217982\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.50063362 0.25361260 0.70308786 1\n Mo Mo1 1 0.50063362 0.74638740 0.20308786 1\n Mo Mo2 1 0.99969843 0.75125433 0.03561826 1\n Mo Mo3 1 0.99969843 0.24874567 0.53561826 1\n O O4 1 0.54043766 0.51623870 0.86897929 1\n O O5 1 0.54043766 0.48376130 0.36897929 1\n O O6 1 0.95240519 0.51652390 0.83621790 1\n O O7 1 0.95240519 0.48347610 0.33621790 1\n O O8 1 0.24705996 0.67123187 0.10791447 1\n O O9 1 0.24705996 0.32876813 0.60791447 1\n O O10 1 0.45172114 0.96249326 0.42005701 1\n O O11 1 0.45172114 0.03750674 0.92005701 1\n O O12 1 0.74726930 0.83081098 0.12582586 1\n O O13 1 0.74726930 0.16918902 0.62582586 1\n O O14 1 0.03997469 0.00029755 0.85109936 1\n O O15 1 0.03997469 0.99970245 0.35109936 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 6, 6 ], "pseudopotential_md5": [ "5383905d77ffde1151c08672d395cd8b", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 7.299342694307576, 0, 0.0021330356478688763 ], [ 0, 5.336800997353805, 0 ], [ 0.0021330356478688767, 0, 4.758747787092951 ] ], "dte": [ [ [ -23.672810903201977, 0, -0.5378207792104533 ], [ 0, 3.485023369880914, 0 ], [ -0.5378207792104533, 0, 1.0553678611089394 ] ], [ [ 0, 3.4850233698809134, 0 ], [ 3.4850233698809134, 0, 1.005310997001093 ], [ 0, 1.0053109970010934, 0 ] ], [ [ -0.5378207792104533, 0, 1.0553678611089392 ], [ 0, 1.005310997001093, 0 ], [ 1.0553678611089392, 0, 0.8593951417063562 ] ] ] } },{ "nsites": 15, "MP_id": "mp-862539", "formula": "BH6CN3F4", "crystal_system": "trigonal", "point_group": "3m", "space_group": "R3m", "space_group_number": 160, "input_params": { "structure": "# generated using pymatgen\ndata_BH6CN3F4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87578620\n_cell_length_b 4.87578620\n_cell_length_c 4.87578620\n_cell_angle_alpha 94.53620345\n_cell_angle_beta 94.53620345\n_cell_angle_gamma 94.53620345\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BH6CN3F4\n_chemical_formula_sum 'B1 H6 C1 N3 F4'\n_cell_volume 114.76286026\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.42129700 0.42129700 0.42129700 1\n C C1 1 0.00730333 0.00730333 0.00730333 1\n F F2 1 0.46348550 0.14311500 0.46348550 1\n F F3 1 0.14311500 0.46348550 0.46348550 1\n F F4 1 0.46348550 0.46348550 0.14311500 1\n F F5 1 0.60085233 0.60085233 0.60085233 1\n H H6 1 0.98008200 0.30758100 0.73717100 1\n H H7 1 0.73717100 0.30758100 0.98008200 1\n H H8 1 0.98008200 0.73717100 0.30758100 1\n H H9 1 0.30758100 0.73717100 0.98008200 1\n H H10 1 0.73717100 0.98008200 0.30758100 1\n H H11 1 0.30758100 0.98008200 0.73717100 1\n N N12 1 0.90084400 0.22310100 0.90084400 1\n N N13 1 0.22310100 0.90084400 0.90084400 1\n N N14 1 0.90084400 0.90084400 0.22310100 1\n", "ecut": 42, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 6, 6 ], "pseudopotential_md5": [ "a56ac0da7a5d90a8a4b533ffd7c59980", "a4a92a0bb4cfffbb3bfd05b847481190", "82c09b18983741da05a8b805736f3791", "0fc3e6344aabf33cd3c7209e54d0eebd", "e138216fe41ba3e27e637b05d9f4fd1d" ] }, "dte_output": { "eps_inf": [ [ 2.554894913730681, 0, 0 ], [ 0, 2.5548949136961516, 0 ], [ 0, -4.440892098500626e-16, 2.09269342406428 ] ], "dte": [ [ [ 0, 0.835716570433168, -0.12487417443896907 ], [ 0.8357165704331678, 0, 0 ], [ -0.12487417443896913, 0, 0 ] ], [ [ 0.835716570433168, 0, 0 ], [ 0, -0.8357165704146093, -0.12487417443619606 ], [ 0, -0.12487417443619608, 5.254893150892158e-18 ] ], [ [ -0.12487417443896905, 0, 0 ], [ 0, -0.12487417443619603, 0 ], [ 0, -8.407829041427452e-17, 0.0601028144543743 ] ] ] } },{ "nsites": 15, "MP_id": "mp-306", "formula": "B2O3", "crystal_system": "trigonal", "point_group": "3", "space_group": "P3_1", "space_group_number": 144, "input_params": { "structure": "# generated using pymatgen\ndata_B2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33000000\n_cell_length_b 4.33000000\n_cell_length_c 8.39000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural B2O3\n_chemical_formula_sum 'B6 O9'\n_cell_volume 136.22862883\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.10800000 0.32300000 0.91166667 1\n B B1 1 0.21500000 0.89200000 0.57833334 1\n B B2 1 0.67700000 0.78500000 0.24500000 1\n B B3 1 0.57500000 0.52600000 0.67966667 1\n B B4 1 0.95100000 0.42500000 0.34633334 1\n B B5 1 0.47400000 0.04900000 0.01300000 1\n O O6 1 0.49700000 0.24500000 0.57700000 1\n O O7 1 0.75500000 0.25200000 0.91033333 1\n O O8 1 0.74800000 0.50300000 0.24366667 1\n O O9 1 0.32800000 0.52200000 0.78666667 1\n O O10 1 0.19400000 0.67200000 0.45333334 1\n O O11 1 0.47800000 0.80600000 0.12000000 1\n O O12 1 0.90900000 0.82700000 0.66666667 1\n O O13 1 0.91800000 0.09100000 0.33333334 1\n O O14 1 0.17300000 0.08200000 0.00000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 7, 7, 4 ], "pseudopotential_md5": [ "a56ac0da7a5d90a8a4b533ffd7c59980", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.0649868793651205, 0, -3.0963627403136026e-27 ], [ 0, 3.064986879348459, 5.363057584864722e-27 ], [ 0, 0, 2.9853721118172807 ] ], "dte": [ [ [ -2.5836907438312338, -0.8904177828909309, 0.6859315716683447 ], [ -0.8904177828909309, 2.583690744552605, -2.865464735362826e-9 ], [ 0.6859315716683447, -2.865464664532889e-9, -6.685854362053727e-11 ] ], [ [ -0.8904177828909308, 2.583690744552605, -2.865464635667729e-9 ], [ 2.583690744552605, 0.890417782455226, 0.6859315683540567 ], [ -2.8654646058829573e-9, 0.6859315683540567, 3.8600798156787804e-11 ] ], [ [ 0.6859315716683444, -2.865464661188194e-9, -6.685854362053725e-11 ], [ -2.8654646058829573e-9, 0.6859315683540567, 3.8600798156787804e-11 ], [ -6.685854362053727e-11, 3.8600798156787804e-11, 0.1545728005871107 ] ] ] } },{ "nsites": 14, "MP_id": "mp-8624", "formula": "K2Sn2O3", "crystal_system": "cubic", "point_group": "23", "space_group": "I2_13", "space_group_number": 199, "input_params": { "structure": "# generated using pymatgen\ndata_K2Sn2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.28327365\n_cell_length_b 7.28327365\n_cell_length_c 7.28327365\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2Sn2O3\n_chemical_formula_sum 'K4 Sn4 O6'\n_cell_volume 297.41166087\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.00000000 0.54640000 0.50000000 1\n K K1 1 0.04640000 0.00000000 0.00000000 1\n K K2 1 0.50000000 0.50000000 0.04640000 1\n K K3 1 0.45360000 0.95360000 0.45360000 1\n O O4 1 0.21130000 0.46130000 0.25000000 1\n O O5 1 0.28870000 0.03870000 0.75000000 1\n O O6 1 0.75000000 0.78870000 0.53870000 1\n O O7 1 0.96130000 0.75000000 0.21130000 1\n O O8 1 0.53870000 0.25000000 0.28870000 1\n O O9 1 0.25000000 0.71130000 0.96130000 1\n Sn Sn10 1 0.98760000 0.48760000 0.98760000 1\n Sn Sn11 1 0.50000000 0.50000000 0.51240000 1\n Sn Sn12 1 0.51240000 1.00000000 1.00000000 1\n Sn Sn13 1 1.00000000 0.01240000 0.50000000 1\n", "ecut": 44, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "6a67bb186574a0a5520a65058db4c223", "f84a115f23f9b72bbf9f1e82f94244d9" ] }, "dte_output": { "eps_inf": [ [ 5.434246758380889, 0, 0 ], [ 0, 5.43424675838089, 8.881784197001252e-16 ], [ 0, 8.881784197001252e-16, 5.43424675838089 ] ], "dte": [ [ [ 2.4534986815847903e-11, 6.201185684290352e-11, 7.836848975155525e-11 ], [ 6.20115972951759e-11, -7.83684837219063e-11, -1.1301494488960828 ], [ 7.836842486462334e-11, -1.1301494488960828, 6.201179849066544e-11 ] ], [ [ 6.201181174433085e-11, -7.836855463848713e-11, -1.1301494488960828 ], [ -7.836829509075952e-11, 2.453505562420924e-11, -6.201200615260413e-11 ], [ -1.1301494488960828, -6.201167906653234e-11, -7.83684837219063e-11 ] ], [ [ 7.836841491354496e-11, -1.1301494488960828, 6.20116621821078e-11 ], [ -1.1301494488960828, -6.201179849066545e-11, -7.83686648765142e-11 ], [ 6.201172706903971e-11, -7.83684728671307e-11, -2.453508213154003e-11 ] ] ] } },{ "nsites": 14, "MP_id": "mp-20694", "formula": "K2Pb2O3", "crystal_system": "cubic", "point_group": "23", "space_group": "I2_13", "space_group_number": 199, "input_params": { "structure": "# generated using pymatgen\ndata_K2Pb2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.29106787\n_cell_length_b 7.29106787\n_cell_length_c 7.29106787\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2Pb2O3\n_chemical_formula_sum 'K4 Pb4 O6'\n_cell_volume 298.36751160\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.00000000 0.54640000 0.50000000 1\n K K1 1 0.04640000 0.00000000 1.00000000 1\n K K2 1 0.50000000 0.50000000 0.04640000 1\n K K3 1 0.45360000 0.95360000 0.45360000 1\n O O4 1 0.21130000 0.46130000 0.25000000 1\n O O5 1 0.28870000 0.03870000 0.75000000 1\n O O6 1 0.75000000 0.78870000 0.53870000 1\n O O7 1 0.96130000 0.75000000 0.21130000 1\n O O8 1 0.53870000 0.25000000 0.28870000 1\n O O9 1 0.25000000 0.71130000 0.96130000 1\n Pb Pb10 1 0.98760000 0.48760000 0.98760000 1\n Pb Pb11 1 0.50000000 0.50000000 0.51240000 1\n Pb Pb12 1 0.51240000 0.00000000 0.00000000 1\n Pb Pb13 1 0.00000000 0.01240000 0.50000000 1\n", "ecut": 44, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "6a67bb186574a0a5520a65058db4c223", "f3e4d22595fe0a0fe89ff4a376f9cf5c" ] }, "dte_output": { "eps_inf": [ [ 5.10386981879454, 4.673483819918426e-16, -4.673483819918426e-16 ], [ 4.440892098500626e-16, 5.103869818794541, 1.3322676295501878e-15 ], [ 1.3322676295501878e-15, 1.3322676295501878e-15, 5.103869818794543 ] ], "dte": [ [ [ -3.039889507390181e-10, 3.0452544301370527e-10, 1.0186615620643004e-10 ], [ 3.0452557237182527e-10, -1.0186618929935154e-10, -1.2892668050783935 ], [ 1.0186628556455008e-10, -1.2892668050783935, 3.045254624964734e-10 ] ], [ [ 3.0452547220292535e-10, -1.0186628556455008e-10, -1.289266805078393 ], [ -1.0186615620643004e-10, -3.0398896044546987e-10, -3.045255105941405e-10 ], [ -1.289266805078393, -3.04525532124572e-10, -1.018661892993515e-10 ] ], [ [ 1.0186611711913308e-10, -1.289266805078393, 3.0452557237182527e-10 ], [ -1.289266805078393, -3.045254624964735e-10, -1.0186621798411488e-10 ], [ 3.0452544301370527e-10, -1.0186619645368345e-10, 3.0398894103256613e-10 ] ] ] } },{ "nsites": 16, "MP_id": "mp-3338", "formula": "NaGaO2", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pna2_1", "space_group_number": 33, "input_params": { "structure": "# generated using pymatgen\ndata_NaGaO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.49800000\n_cell_length_b 7.20600000\n_cell_length_c 5.29800000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaGaO2\n_chemical_formula_sum 'Na4 Ga4 O8'\n_cell_volume 209.89927922\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.06590000 0.62310000 0.01110000 1\n Na Na1 1 0.43410000 0.12310000 0.51110000 1\n Na Na2 1 0.93410000 0.37690000 0.51110000 1\n Na Na3 1 0.56590000 0.87690000 0.01110000 1\n Ga Ga4 1 0.06330000 0.12600000 0.00000000 1\n Ga Ga5 1 0.93670000 0.87400000 0.50000000 1\n Ga Ga6 1 0.43670000 0.62600000 0.50000000 1\n Ga Ga7 1 0.56330000 0.37400000 0.00000000 1\n O O8 1 0.46360000 0.58640000 0.15840000 1\n O O9 1 0.53640000 0.41360000 0.65840000 1\n O O10 1 0.03640000 0.08640000 0.65840000 1\n O O11 1 0.96360000 0.91360000 0.15840000 1\n O O12 1 0.88470000 0.33510000 0.08000000 1\n O O13 1 0.38470000 0.16490000 0.08000000 1\n O O14 1 0.61530000 0.83510000 0.58000000 1\n O O15 1 0.11530000 0.66490000 0.58000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 5, 6 ], "pseudopotential_md5": [ "46c0edc0dbb85158a81fb84cd55fe3e3", "e392652e1bbb8ec72d6cb1a4f1fca02a", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.1623456969081123, 0, 0 ], [ 0, 3.0808831793304114, 0 ], [ 0, 0, 3.1248965697688327 ] ], "dte": [ [ [ 0, 0, 0.3177181413788905 ], [ 0, 0, 0 ], [ 0.3177181413788905, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0.20967054310670963 ], [ 0, 0.20967054310670963, 0 ] ], [ [ 0.3177181413788906, 0, 0 ], [ 0, 0.20967054310670963, 0 ], [ 0, 0, 0.02538509061304595 ] ] ] } },{ "nsites": 16, "MP_id": "mp-7688", "formula": "Li2CdGeO4", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pmn2_1", "space_group_number": 31, "input_params": { "structure": "# generated using pymatgen\ndata_Li2CdGeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.64000000\n_cell_length_b 5.47000000\n_cell_length_c 5.13000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2CdGeO4\n_chemical_formula_sum 'Li4 Cd2 Ge2 O8'\n_cell_volume 186.32570400\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.24100000 0.83300000 0.99000000 1\n Li Li1 1 0.74100000 0.16700000 0.49000000 1\n Li Li2 1 0.75900000 0.83300000 0.99000000 1\n Li Li3 1 0.25900000 0.16700000 0.49000000 1\n Cd Cd4 1 0.50000000 0.67900000 0.50000000 1\n Cd Cd5 1 0.00000000 0.32100000 0.00000000 1\n Ge Ge6 1 0.00000000 0.68700000 0.49900000 1\n Ge Ge7 1 0.50000000 0.31300000 0.99900000 1\n O O8 1 0.00000000 0.34000000 0.55900000 1\n O O9 1 0.00000000 0.69400000 0.12000000 1\n O O10 1 0.50000000 0.66000000 0.05900000 1\n O O11 1 0.50000000 0.30600000 0.62000000 1\n O O12 1 0.28600000 0.16000000 0.10700000 1\n O O13 1 0.21400000 0.84000000 0.60700000 1\n O O14 1 0.78600000 0.84000000 0.60700000 1\n O O15 1 0.71400000 0.16000000 0.10700000 1\n", "ecut": 51, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 6, 6 ], "pseudopotential_md5": [ "95920038c34b571d4602d3c8edc376fd", "63f721ceaa49246271c7eb307fabe70e", "c6b0962d933b720a5ffb128db228a418", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.7548735428429043, 0, 0 ], [ 0, 3.591743560202587, 0 ], [ 0, 0, 3.9236373433320053 ] ], "dte": [ [ [ 0, 0, 0.16105534718412026 ], [ 0, 0, 0 ], [ 0.16105534718412018, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0.12453606341811482 ], [ 0, 0.12453606341811482, 0 ] ], [ [ 0.16105534718412018, 0, 0 ], [ 0, 0.12453606341811482, 0 ], [ 0, 0, 5.239016273509338 ] ] ] } },{ "nsites": 16, "MP_id": "mp-542136", "formula": "Na3PSO3", "crystal_system": "trigonal", "point_group": "3m", "space_group": "R3c", "space_group_number": 161, "input_params": { "structure": "# generated using pymatgen\ndata_Na3PSO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.25183776\n_cell_length_b 6.25183776\n_cell_length_c 6.25183776\n_cell_angle_alpha 84.96071164\n_cell_angle_beta 84.96071164\n_cell_angle_gamma 84.96071164\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3PSO3\n_chemical_formula_sum 'Na6 P2 S2 O6'\n_cell_volume 241.67894257\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.50460000 0.88140000 0.19010000 1\n Na Na1 1 0.19010000 0.50460000 0.88140000 1\n Na Na2 1 0.88140000 0.19010000 0.50460000 1\n Na Na3 1 0.38140000 0.00460000 0.69010000 1\n Na Na4 1 0.69010000 0.38140000 0.00460000 1\n Na Na5 1 0.00460000 0.69010000 0.38140000 1\n P P6 1 0.90530000 0.90530000 0.90530000 1\n P P7 1 0.40530000 0.40530000 0.40530000 1\n S S8 1 0.58516700 0.58516700 0.58516700 1\n S S9 1 0.08516700 0.08516700 0.08516700 1\n O O10 1 0.86410000 0.69860000 0.04160000 1\n O O11 1 0.04160000 0.86410000 0.69860000 1\n O O12 1 0.69860000 0.04160000 0.86410000 1\n O O13 1 0.19860000 0.36410000 0.54160000 1\n O O14 1 0.54160000 0.19860000 0.36410000 1\n O O15 1 0.36410000 0.54160000 0.19860000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 6, 6 ], "pseudopotential_md5": [ "46c0edc0dbb85158a81fb84cd55fe3e3", "6a67bb186574a0a5520a65058db4c223", "8f0c7b8a958a80a8fb54c5edbccaafb8", "d04d977d2ded0820968bcc89f46eb36a" ] }, "dte_output": { "eps_inf": [ [ 2.7098146671370693, 0, 0 ], [ 0, 2.7098146671470262, 9.25945240057155e-12 ], [ 0, 9.25945240057155e-12, 3.0544501607484715 ] ], "dte": [ [ [ 0, -0.2155122815224588, -2.1315415965741895 ], [ -0.2155122815224585, 0, 0 ], [ -2.131541596574189, 0, 0 ] ], [ [ -0.21551228152245838, 0, 0 ], [ 0, 0.2155122814852862, -2.1315415965866014 ], [ 0, -2.131541596586601, -4.874859336122239e-12 ] ], [ [ -2.131541596574189, 0, 0 ], [ 0, -2.1315415965866014, -4.874859336122239e-12 ], [ 0, -4.874699635570686e-12, -1.0816218259794665 ] ] ] } },{ "nsites": 16, "MP_id": "mp-643759", "formula": "GaH3NF3", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Aem2", "space_group_number": 39, "input_params": { "structure": "# generated using pymatgen\ndata_GaH3NF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.44600000\n_cell_length_b 5.44600000\n_cell_length_c 5.63464444\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 61.10144484\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaH3NF3\n_chemical_formula_sum 'Ga2 H6 N2 F6'\n_cell_volume 146.30743263\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n F F0 1 0.90760000 0.50000000 0.18480000 1\n F F1 1 0.40760000 0.50000000 0.18480000 1\n F F2 1 0.88780000 0.00000000 0.22440000 1\n F F3 1 0.38780000 0.00000000 0.22440000 1\n F F4 1 0.95800000 0.72370000 0.58400000 1\n F F5 1 0.45800000 0.27630000 0.58400000 1\n Ga Ga6 1 0.15320000 0.74950000 0.19360000 1\n Ga Ga7 1 0.65320000 0.25050000 0.19360000 1\n H H8 1 0.36700000 0.93500000 0.76600000 1\n H H9 1 0.86700000 0.06500000 0.76600000 1\n H H10 1 0.25300000 0.73000000 0.75200000 1\n H H11 1 0.99500000 0.27000000 0.75200000 1\n H H12 1 0.75300000 0.27000000 0.75200000 1\n H H13 1 0.49500000 0.73000000 0.75200000 1\n N N14 1 0.34000000 0.76900000 0.82000000 1\n N N15 1 0.84000000 0.23100000 0.82000000 1\n", "ecut": 42, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 6, 6 ], "pseudopotential_md5": [ "82c09b18983741da05a8b805736f3791", "e392652e1bbb8ec72d6cb1a4f1fca02a", "0fc3e6344aabf33cd3c7209e54d0eebd", "e138216fe41ba3e27e637b05d9f4fd1d" ] }, "dte_output": { "eps_inf": [ [ 2.289166518691278, 0, 0 ], [ 0, 2.229729363565921, 0 ], [ 0, 0, 2.2515336004002195 ] ], "dte": [ [ [ 0, -4.899132329135259e-9, 0.45554643859764754 ], [ -4.899132282355021e-9, 0, 0 ], [ 0.45554643859764754, 0, 0 ] ], [ [ -4.899132300204452e-9, 0, 0 ], [ 0, -3.4119750498743105e-7, 0.34077704581743967 ], [ 0, 0.3407770458174398, -2.0629508601518212e-7 ] ], [ [ 0.4555464385976477, 0, 0 ], [ 0, 0.34077704581743967, -2.0629508598720356e-7 ], [ 0, -2.0629508598917873e-7, -0.23901132120085392 ] ] ] } },{ "nsites": 16, "MP_id": "mp-23844", "formula": "HgHOF", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_HgHOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.95680000\n_cell_length_b 5.90420000\n_cell_length_c 6.86300000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgHOF\n_chemical_formula_sum 'Hg4 H4 O4 F4'\n_cell_volume 200.85213634\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.25640000 0.49300000 0.11520000 1\n Hg Hg1 1 0.75640000 0.00700000 0.88480000 1\n Hg Hg2 1 0.74360000 0.99300000 0.38480000 1\n Hg Hg3 1 0.24360000 0.50700000 0.61520000 1\n H H4 1 0.64900000 0.52900000 0.36800000 1\n H H5 1 0.14900000 0.97100000 0.63200000 1\n H H6 1 0.35100000 0.02900000 0.13200000 1\n H H7 1 0.85100000 0.47100000 0.86800000 1\n O O8 1 0.46500000 0.60200000 0.36400000 1\n O O9 1 0.03500000 0.39800000 0.86400000 1\n O O10 1 0.53500000 0.10200000 0.13600000 1\n O O11 1 0.96500000 0.89800000 0.63600000 1\n F F12 1 0.40800000 0.10800000 0.63500000 1\n F F13 1 0.59200000 0.60800000 0.86500000 1\n F F14 1 0.90800000 0.39200000 0.36500000 1\n F F15 1 0.09200000 0.89200000 0.13500000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 6, 5 ], "pseudopotential_md5": [ "8498ae09a9c21c6f6fe5589a5e2a2fcc", "0fc3e6344aabf33cd3c7209e54d0eebd", "6a67bb186574a0a5520a65058db4c223", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 3.666146434776324, 0, 0 ], [ 0, 3.729841196920061, 0 ], [ 0, 0, 4.270934423614909 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 1.1306250469382082 ], [ 0, 1.1306250469382082, 0 ] ], [ [ 0, 0, 1.1306250469382086 ], [ 0, 0, 0 ], [ 1.1306250469382082, 0, 0 ] ], [ [ 0, 1.1306250469382086, 0 ], [ 1.1306250469382082, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 16, "MP_id": "mp-8184", "formula": "Li2ZnGeO4", "crystal_system": "monoclinic", "point_group": "m", "space_group": "Pc", "space_group_number": 7, "input_params": { "structure": "# generated using pymatgen\ndata_Li2ZnGeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04000000\n_cell_length_b 5.45000000\n_cell_length_c 8.13242959\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 128.09694730\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2ZnGeO4\n_chemical_formula_sum 'Li4 Zn2 Ge2 O8'\n_cell_volume 175.79412884\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.50000000 0.86700000 0.00000000 1\n Li Li1 1 0.25000000 0.68300000 0.25000000 1\n Li Li2 1 0.25000000 0.31700000 0.75000000 1\n Li Li3 1 0.50000000 0.13300000 0.50000000 1\n Zn Zn4 1 0.75700000 0.66000000 0.75300000 1\n Zn Zn5 1 0.75700000 0.34000000 0.25300000 1\n Ge Ge6 1 0.00000000 0.82400000 0.50000000 1\n Ge Ge7 1 0.00000000 0.17600000 0.00000000 1\n O O8 1 0.64900000 0.18700000 0.99700000 1\n O O9 1 0.35500000 0.68500000 0.73500000 1\n O O10 1 0.64900000 0.81300000 0.49700000 1\n O O11 1 0.35500000 0.31500000 0.23500000 1\n O O12 1 0.07500000 0.13400000 0.49600000 1\n O O13 1 0.07500000 0.86600000 0.99600000 1\n O O14 1 0.88600000 0.67200000 0.26800000 1\n O O15 1 0.88600000 0.32800000 0.76800000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 6, 4 ], "pseudopotential_md5": [ "95920038c34b571d4602d3c8edc376fd", "b7208972faba33e3ca323724c93f623b", "c6b0962d933b720a5ffb128db228a418", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.324875769408175, 0, 0.0073985318240874206 ], [ 0, 3.3396051227843904, 0 ], [ 0.007398531824087673, 0, 3.2671545414037797 ] ], "dte": [ [ [ 2.628875956875797, 0, -0.3051264232088948 ], [ 0, -0.43003794657528666, 0 ], [ -0.30512642320889477, 0, -0.22530121986079202 ] ], [ [ 0, -0.43003794657528693, 0 ], [ -0.43003794657528666, 0, -0.20831968757837646 ], [ 0, -0.20831968757837646, 0 ] ], [ [ -0.30512642320889477, 0, -0.22530121986079202 ], [ 0, -0.20831968757837646, 0 ], [ -0.2253012198607921, 0, -0.09745911623645231 ] ] ] } },{ "nsites": 16, "MP_id": "mp-9066", "formula": "NaLi2AsO4", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pmn2_1", "space_group_number": 31, "input_params": { "structure": "# generated using pymatgen\ndata_NaLi2AsO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.02900000\n_cell_length_b 5.20500000\n_cell_length_c 5.05400000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaLi2AsO4\n_chemical_formula_sum 'Na2 Li4 As2 O8'\n_cell_volume 184.90536603\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.00000000 0.78190000 0.51900000 1\n Na Na1 1 0.50000000 0.21810000 0.01900000 1\n Li Li2 1 0.25170000 0.31760000 0.51530000 1\n Li Li3 1 0.75170000 0.68240000 0.01530000 1\n Li Li4 1 0.74830000 0.31760000 0.51530000 1\n Li Li5 1 0.24830000 0.68240000 0.01530000 1\n As As6 1 0.50000000 0.80890000 0.50000000 1\n As As7 1 0.00000000 0.19110000 0.00000000 1\n O O8 1 0.00000000 0.87090000 0.05980000 1\n O O9 1 0.00000000 0.23240000 0.66370000 1\n O O10 1 0.50000000 0.12910000 0.55980000 1\n O O11 1 0.50000000 0.76760000 0.16370000 1\n O O12 1 0.19660000 0.32710000 0.12350000 1\n O O13 1 0.30340000 0.67290000 0.62350000 1\n O O14 1 0.69660000 0.67290000 0.62350000 1\n O O15 1 0.80340000 0.32710000 0.12350000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 6, 6 ], "pseudopotential_md5": [ "46c0edc0dbb85158a81fb84cd55fe3e3", "95920038c34b571d4602d3c8edc376fd", "b7c975bd6799af77a50e149053ff0ea6", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.670535429032176, 0, 0 ], [ 0, 2.71426886970239, 0 ], [ 0, 0, 2.733932664852085 ] ], "dte": [ [ [ 0, 0, 0.34238734862290165 ], [ 0, 0, 0 ], [ 0.34238734862290165, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0.3155147471019939 ], [ 0, 0.3155147471019939, 0 ] ], [ [ 0.34238734862290165, 0, 0 ], [ 0, 0.3155147471019939, 0 ], [ 0, 0, -0.03451645687219362 ] ] ] } },{ "nsites": 16, "MP_id": "mp-5709", "formula": "Tl3PO4", "crystal_system": "hexagonal", "point_group": "6", "space_group": "P6_3", "space_group_number": 173, "input_params": { "structure": "# generated using pymatgen\ndata_Tl3PO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.36900000\n_cell_length_b 8.36900000\n_cell_length_c 5.11100000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl3PO4\n_chemical_formula_sum 'Tl6 P2 O8'\n_cell_volume 310.01567144\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.73817999 0.09210999 0.00000000 1\n Tl Tl1 1 0.90789001 0.64607000 0.00000000 1\n Tl Tl2 1 0.64607000 0.73817999 0.50000000 1\n Tl Tl3 1 0.26182001 0.90789001 0.50000000 1\n Tl Tl4 1 0.09210999 0.35393000 0.50000000 1\n Tl Tl5 1 0.35393000 0.26182001 0.00000000 1\n P P6 1 0.33333333 0.66666667 0.98390000 1\n P P7 1 0.66666667 0.33333333 0.48390000 1\n O O8 1 0.60339999 0.13549999 0.58110000 1\n O O9 1 0.46790000 0.60339999 0.08110000 1\n O O10 1 0.13549999 0.53210000 0.08110000 1\n O O11 1 0.86450001 0.46790000 0.58110000 1\n O O12 1 0.33333333 0.66666667 0.68340000 1\n O O13 1 0.39660001 0.86450001 0.08110000 1\n O O14 1 0.66666667 0.33333333 0.18340000 1\n O O15 1 0.53210000 0.39660001 0.58110000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 8 ], "pseudopotential_md5": [ "01930a1b5dccb652cca2e6c108cc28c3", "8f0c7b8a958a80a8fb54c5edbccaafb8", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.656714136229482, 1.3350176042983154e-11, 2.5632215405634695e-26 ], [ 1.3348877558883032e-11, 4.656714136218786, -4.439629939332477e-26 ], [ 0, 0, 4.990807850691034 ] ], "dte": [ [ [ 0, 0, 4.0581803356385056 ], [ 0, 0, 9.042213420829535e-10 ], [ 4.0581803356385056, 9.042208440918656e-10, 0 ] ], [ [ 0, 0, 9.042216711045212e-10 ], [ 0, 0, 4.058180336653633 ], [ 9.042218035815957e-10, 4.058180336653634, 0 ] ], [ [ 4.058180335638504, 9.042219310111158e-10, 0 ], [ 9.042218035815957e-10, 4.058180336653633, 0 ], [ 0, 0, -16.64556813453805 ] ] ] } },{ "nsites": 16, "MP_id": "mp-754604", "formula": "BaBePO4F", "crystal_system": "triclinic", "point_group": "1", "space_group": "P1", "space_group_number": 1, "input_params": { "structure": "# generated using pymatgen\ndata_BaBePO4F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.92955479\n_cell_length_b 4.93205027\n_cell_length_c 9.14919470\n_cell_angle_alpha 105.32269847\n_cell_angle_beta 105.34061512\n_cell_angle_gamma 90.12570186\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaBePO4F\n_chemical_formula_sum 'Ba2 Be2 P2 O8 F2'\n_cell_volume 206.26892283\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.00054800 0.00058900 0.00075300 1\n Ba Ba1 1 0.74972400 0.25031800 0.49947900 1\n Be Be2 1 0.16731600 0.65103600 0.33657500 1\n Be Be3 1 0.39989200 0.41766800 0.83587200 1\n P P4 1 0.58260800 0.56236400 0.16537300 1\n P P5 1 0.31240800 0.83440000 0.66542000 1\n O O6 1 0.83987600 0.73629500 0.29712600 1\n O O7 1 0.60285400 0.60431000 0.00502700 1\n O O8 1 0.99928100 0.83310600 0.65886600 1\n O O9 1 0.30661800 0.68636100 0.19844000 1\n O O10 1 0.35502400 0.85430800 0.50532600 1\n O O11 1 0.58213800 0.24893500 0.15934100 1\n O O12 1 0.43699200 0.55744000 0.69869400 1\n O O13 1 0.48655900 0.09097000 0.79746100 1\n F F14 1 0.17367900 0.33612700 0.34833700 1\n F F15 1 0.08478300 0.42369100 0.84716800 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 4 ], "pseudopotential_md5": [ "a2f3b9aee48643a5d01b61fb839f4a0c", "71eb38186aae5de00092c739eca2551f", "8f0c7b8a958a80a8fb54c5edbccaafb8", "6a67bb186574a0a5520a65058db4c223", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 2.8384862338359715, 0.0031139484673252944, -0.00006563995452696485 ], [ 0.0031139484673252823, 2.839773799063807, -0.000893667714229239 ], [ -0.00006563995452690818, -0.0008936677142294958, 2.832255456003405 ] ], "dte": [ [ [ -1.7040826957649653, 0.4489862234978995, 0.7264059457420758 ], [ 0.4489862234978995, 0.4539843672393385, -0.06926569958305095 ], [ 0.7264059457420758, -0.06926569958305101, 0.7744290179949325 ] ], [ [ 0.44898622349789974, 0.4539843672393383, -0.06926569958305095 ], [ 0.4539843672393385, -1.7079071897136464, 0.7234316331717167 ], [ -0.06926569958305095, 0.7234316331717167, 0.7875840651371118 ] ], [ [ 0.7264059457420761, -0.06926569958305104, 0.7744290179949325 ], [ -0.06926569958305095, 0.7234316331717163, 0.7875840651371115 ], [ 0.7744290179949325, 0.7875840651371115, -1.2743337211950023 ] ] ] } },{ "nsites": 16, "MP_id": "mp-761033", "formula": "Hf3N2O3", "crystal_system": "monoclinic", "point_group": "m", "space_group": "Cm", "space_group_number": 8, "input_params": { "structure": "# generated using pymatgen\ndata_Hf3N2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05151200\n_cell_length_b 5.63169513\n_cell_length_c 10.56743402\n_cell_angle_alpha 90.25843383\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 111.08215764\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf3N2O3\n_chemical_formula_sum 'Hf6 N4 O6'\n_cell_volume 224.97430162\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.85444500 0.70889000 0.43463000 1\n Hf Hf1 1 0.85311500 0.70623000 0.06257800 1\n Hf Hf2 1 0.80675500 0.61351000 0.75189000 1\n Hf Hf3 1 0.19275100 0.38550200 0.24356400 1\n Hf Hf4 1 0.14228350 0.28456700 0.94150100 1\n Hf Hf5 1 0.13821450 0.27642900 0.56232200 1\n N N6 1 0.70033500 0.40067000 0.57359200 1\n N N7 1 0.69713050 0.39426100 0.91929900 1\n N N8 1 0.76250400 0.52500800 0.25546300 1\n N N9 1 0.29914050 0.59828100 0.07437100 1\n O O10 1 0.95474300 0.90948600 0.88271000 1\n O O11 1 0.95670400 0.91340800 0.61846700 1\n O O12 1 0.04665900 0.09331800 0.38730200 1\n O O13 1 0.04410800 0.08821600 0.11580300 1\n O O14 1 0.30665650 0.61331300 0.42874000 1\n O O15 1 0.24445600 0.48891200 0.74776700 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 9, 6, 3 ], "pseudopotential_md5": [ "265c8be12185883798f1f720570796cc", "e138216fe41ba3e27e637b05d9f4fd1d", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.845666911000821, 0, 0.04117886709414386 ], [ 0, 5.996122520475044, 0 ], [ 0.04117886709414385, 0, 5.444357668466148 ] ], "dte": [ [ [ -0.9197912730240216, -0.011454503117345005, -0.20241980101853993 ], [ -0.01145450311734499, -6.150129384698291, -0.00001698715785458773 ], [ -0.20241980101853993, -0.000016987157854567954, 5.082701438835309 ] ], [ [ -0.011454503117344899, -6.1501293846982925, -0.000016987157854568886 ], [ -6.1501293846982925, -0.012567590469367512, -0.41370168178869193 ], [ -0.00001698715785457961, -0.4137016817886921, 0.004446238733984161 ] ], [ [ -0.20241980101853993, -0.000016987157854567964, 5.082701438835309 ], [ -0.00001698715785456059, -0.4137016817886921, 0.0044462387339842604 ], [ 5.082701438835311, 0.00444623873398391, 1.8779170047241516 ] ] ] } },{ "nsites": 18, "MP_id": "mp-12403", "formula": "LiBF4", "crystal_system": "trigonal", "point_group": "32", "space_group": "P3_121", "space_group_number": 152, "input_params": { "structure": "# generated using pymatgen\ndata_LiBF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.89200000\n_cell_length_b 4.89200000\n_cell_length_c 11.00200000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiBF4\n_chemical_formula_sum 'Li3 B3 F12'\n_cell_volume 228.02116981\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.00000000 0.46220000 0.66666667 1\n Li Li1 1 0.46220000 0.00000000 0.33333333 1\n Li Li2 1 0.53780000 0.53780000 0.00000000 1\n B B3 1 0.53840000 0.53840000 0.50000000 1\n B B4 1 0.00000000 0.46160000 0.16666667 1\n B B5 1 0.46160000 0.00000000 0.83333333 1\n F F6 1 0.57400000 0.89550000 0.92817000 1\n F F7 1 0.10450000 0.67850000 0.26150333 1\n F F8 1 0.32150000 0.42600000 0.59483667 1\n F F9 1 0.67850000 0.10450000 0.73849667 1\n F F10 1 0.42600000 0.32150000 0.40516333 1\n F F11 1 0.89550000 0.57400000 0.07183000 1\n F F12 1 0.24580000 0.42140000 0.12576000 1\n F F13 1 0.57860000 0.82440000 0.45909333 1\n F F14 1 0.17560000 0.75420000 0.79242667 1\n F F15 1 0.82440000 0.57860000 0.54090667 1\n F F16 1 0.75420000 0.17560000 0.20757333 1\n F F17 1 0.42140000 0.24580000 0.87424000 1\n", "ecut": 38, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 7, 7, 3 ], "pseudopotential_md5": [ "95920038c34b571d4602d3c8edc376fd", "a56ac0da7a5d90a8a4b533ffd7c59980", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 1.705817908933555, 0, 1.7129050825557205e-28 ], [ 0, 1.7058179089299732, -2.96683863152194e-28 ], [ 0, 0, 1.7157289377002436 ] ], "dte": [ [ [ 0.07880612932671287, 0, 1.2372994640453823e-9 ], [ 0, -0.07880612932631285, -1.071532767949452e-9 ], [ 1.2372994640389446e-9, -1.071532767943877e-9, 0 ] ], [ [ 0, -0.07880612932631284, -1.071532767949452e-9 ], [ -0.07880612932631285, 0, 0 ], [ -1.071532767943877e-9, 0, 0 ] ], [ [ 1.2372994640453823e-9, -1.071532767949452e-9, 0 ], [ -1.0715327679494516e-9, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 18, "MP_id": "mp-555560", "formula": "CdTeMoO6", "crystal_system": "tetragonal", "point_group": "-42m", "space_group": "P-42_1m", "space_group_number": 113, "input_params": { "structure": "# generated using pymatgen\ndata_CdTeMoO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.35748074\n_cell_length_b 5.35748074\n_cell_length_c 9.31789897\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdTeMoO6\n_chemical_formula_sum 'Cd2 Te2 Mo2 O12'\n_cell_volume 267.44792585\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.00000000 0.00000000 0.50000000 1\n Cd Cd1 1 0.50000000 0.50000000 0.50000000 1\n Te Te2 1 0.00000000 0.50000000 0.75647457 1\n Te Te3 1 0.50000000 0.00000000 0.24352543 1\n Mo Mo4 1 0.00000000 0.50000000 0.18587753 1\n Mo Mo5 1 0.50000000 0.00000000 0.81412247 1\n O O6 1 0.81830812 0.68169188 0.07227434 1\n O O7 1 0.18169188 0.31830812 0.07227434 1\n O O8 1 0.30816225 0.19183775 0.37729633 1\n O O9 1 0.69183775 0.80816225 0.37729633 1\n O O10 1 0.71741017 0.78258983 0.71469981 1\n O O11 1 0.28258983 0.21741017 0.71469981 1\n O O12 1 0.19183775 0.69183775 0.62270367 1\n O O13 1 0.78258983 0.28258983 0.28530019 1\n O O14 1 0.80816225 0.30816225 0.62270367 1\n O O15 1 0.31830812 0.81830812 0.92772566 1\n O O16 1 0.68169188 0.18169188 0.92772566 1\n O O17 1 0.21741017 0.71741017 0.28530019 1\n", "ecut": 51, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 4 ], "pseudopotential_md5": [ "63f721ceaa49246271c7eb307fabe70e", "9bb5366eae1a3c4e0525d0dc9941a6c5", "5383905d77ffde1151c08672d395cd8b", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 5.21516674847456, 0, 0 ], [ 0, 5.21516674847456, 0 ], [ 0, 0, 4.06619214899 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 6.604065538717977 ], [ 0, 6.604065538717977, 0 ] ], [ [ 0, 0, 6.604065538717977 ], [ 0, 0, 0 ], [ 6.604065538717977, 0, 0 ] ], [ [ 0, 6.604065538717977, 0 ], [ 6.604065538717977, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 16, "MP_id": "mp-9212", "formula": "NaAlO2", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pna2_1", "space_group_number": 33, "input_params": { "structure": "# generated using pymatgen\ndata_NaAlO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.38712000\n_cell_length_b 7.03203000\n_cell_length_c 5.21798000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaAlO2\n_chemical_formula_sum 'Na4 Al4 O8'\n_cell_volume 197.66955052\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.43363000 0.12415000 0.48150000 1\n Na Na1 1 0.06637000 0.62415000 0.98150000 1\n Na Na2 1 0.56637000 0.87585000 0.98150000 1\n Na Na3 1 0.93363000 0.37585000 0.48150000 1\n Al Al4 1 0.56101000 0.37487000 0.00000000 1\n Al Al5 1 0.43899000 0.62513000 0.50000000 1\n Al Al6 1 0.93899000 0.87487000 0.50000000 1\n Al Al7 1 0.06101000 0.12513000 0.00000000 1\n O O8 1 0.87630000 0.32530000 0.93300000 1\n O O9 1 0.12370000 0.67470000 0.43300000 1\n O O10 1 0.62370000 0.82530000 0.43300000 1\n O O11 1 0.37630000 0.17470000 0.93300000 1\n O O12 1 0.53060000 0.42400000 0.32990000 1\n O O13 1 0.03060000 0.07600000 0.32990000 1\n O O14 1 0.96940000 0.92400000 0.82990000 1\n O O15 1 0.46940000 0.57600000 0.82990000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 5, 6 ], "pseudopotential_md5": [ "46c0edc0dbb85158a81fb84cd55fe3e3", "78862c5e78a128cf554d81281cb3e435", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.6499264599839174, 0, 0 ], [ 0, 2.603325175076378, 0 ], [ 0, 0, 2.6478755677391352 ] ], "dte": [ [ [ 0, 0, 0.24833343850795572 ], [ 0, 0, 0 ], [ 0.24833343850795572, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0.13386572522456155 ], [ 0, 0.13386572522456155, 0 ] ], [ [ 0.24833343850795572, 0, 0 ], [ 0, 0.13386572522456155, 0 ], [ 0, 0, -0.44608445176917333 ] ] ] } },{ "nsites": 18, "MP_id": "mp-6126", "formula": "LiCdBO3", "crystal_system": "hexagonal", "point_group": "-6", "space_group": "P-6", "space_group_number": 174, "input_params": { "structure": "# generated using pymatgen\ndata_LiCdBO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.32400000\n_cell_length_b 8.32400000\n_cell_length_c 3.26380000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCdBO3\n_chemical_formula_sum 'Li3 Cd3 B3 O9'\n_cell_volume 195.84762657\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.28100000 0.99200000 0.50000000 1\n Li Li1 1 0.71100000 0.71900000 0.50000000 1\n Li Li2 1 0.00800000 0.28900000 0.50000000 1\n Cd Cd3 1 0.63050000 0.99340000 0.00000000 1\n Cd Cd4 1 0.00660000 0.63710000 0.00000000 1\n Cd Cd5 1 0.36290000 0.36950000 0.00000000 1\n B B6 1 0.00000000 0.00000000 0.00000000 1\n B B7 1 0.66666667 0.33333333 0.50000000 1\n B B8 1 0.33333333 0.66666667 0.50000000 1\n O O9 1 0.18900000 0.06300000 0.00000000 1\n O O10 1 0.93700000 0.12600000 0.00000000 1\n O O11 1 0.87400000 0.81100000 0.00000000 1\n O O12 1 0.24800000 0.47400000 0.50000000 1\n O O13 1 0.22600000 0.75200000 0.50000000 1\n O O14 1 0.52600000 0.77400000 0.50000000 1\n O O15 1 0.57600000 0.43500000 0.50000000 1\n O O16 1 0.85900000 0.42400000 0.50000000 1\n O O17 1 0.56500000 0.14100000 0.50000000 1\n", "ecut": 51, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 10 ], "pseudopotential_md5": [ "95920038c34b571d4602d3c8edc376fd", "63f721ceaa49246271c7eb307fabe70e", "a56ac0da7a5d90a8a4b533ffd7c59980", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.4949479306979305, 0, -1.5729238624474925e-30 ], [ 0, 3.494947930684482, 2.7243840461891937e-30 ], [ 0, 0, 3.193338383683498 ] ], "dte": [ [ [ 3.489845027076701, 1.8732922145905202, 0 ], [ 1.873292214590521, -3.489845026752704, 0 ], [ 0, 0, 6.767980111594456e-25 ] ], [ [ 1.8732922145905213, -3.489845026752705, 0 ], [ -3.489845026752707, -1.8732922147566209, 0 ], [ 0, 0, -7.37843661366258e-11 ] ], [ [ 0, 0, 6.643571460347279e-25 ], [ 0, 0, -7.37843661366258e-11 ], [ 6.742515773251464e-25, -7.378436613662579e-11, 0 ] ] ] } },{ "nsites": 18, "MP_id": "mp-27230", "formula": "As2SO6", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12", "space_group_number": 18, "input_params": { "structure": "# generated using pymatgen\ndata_As2SO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.65500000\n_cell_length_b 11.54000000\n_cell_length_c 4.79500000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As2SO6\n_chemical_formula_sum 'As4 S2 O12'\n_cell_volume 312.91546650\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.23400000 0.69140000 0.82200000 1\n As As1 1 0.76600000 0.30860000 0.82200000 1\n As As2 1 0.73400000 0.80860000 0.17800000 1\n As As3 1 0.26600000 0.19140000 0.17800000 1\n S S4 1 0.00000000 0.00000000 0.78830000 1\n S S5 1 0.50000000 0.50000000 0.21170000 1\n O O6 1 0.11700000 0.90700000 0.61750000 1\n O O7 1 0.88300000 0.09300000 0.61750000 1\n O O8 1 0.61700000 0.59300000 0.38250000 1\n O O9 1 0.38300000 0.40700000 0.38250000 1\n O O10 1 0.59480000 0.73950000 0.88600000 1\n O O11 1 0.40520000 0.26050000 0.88600000 1\n O O12 1 0.71700000 0.45260000 0.02100000 1\n O O13 1 0.28300000 0.54740000 0.02100000 1\n O O14 1 0.21700000 0.04740000 0.97900000 1\n O O15 1 0.78300000 0.95260000 0.97900000 1\n O O16 1 0.90520000 0.23950000 0.11400000 1\n O O17 1 0.09480000 0.76050000 0.11400000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 3, 8 ], "pseudopotential_md5": [ "b7c975bd6799af77a50e149053ff0ea6", "d04d977d2ded0820968bcc89f46eb36a", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.085397055926117, 0, 0 ], [ 0, 3.681615397066677, 0 ], [ 0, 0, 2.8724597899144415 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 1.1300367276462022 ], [ 0, 1.1300367276462022, 0 ] ], [ [ 0, 0, 1.1300367276462022 ], [ 0, 0, 0 ], [ 1.1300367276462027, 0, 0 ] ], [ [ 0, 1.1300367276462022, 0 ], [ 1.1300367276462024, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 18, "MP_id": "mp-14168", "formula": "K2GeF6", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_K2GeF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.71000000\n_cell_length_b 5.71000000\n_cell_length_c 9.27000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2GeF6\n_chemical_formula_sum 'K4 Ge2 F12'\n_cell_volume 261.74752428\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.00000000 0.00000000 0.11000000 1\n K K1 1 0.00000000 0.00000000 0.61000000 1\n K K2 1 0.66666667 0.33333333 0.39000000 1\n K K3 1 0.33333333 0.66666667 0.89000000 1\n Ge Ge4 1 0.66666667 0.33333333 0.75000000 1\n Ge Ge5 1 0.33333333 0.66666667 0.25000000 1\n F F6 1 0.51000000 0.49000000 0.65000000 1\n F F7 1 0.02000000 0.51000000 0.15000000 1\n F F8 1 0.49000000 0.98000000 0.15000000 1\n F F9 1 0.51000000 0.02000000 0.65000000 1\n F F10 1 0.98000000 0.49000000 0.65000000 1\n F F11 1 0.49000000 0.51000000 0.15000000 1\n F F12 1 0.18000000 0.82000000 0.35000000 1\n F F13 1 0.36000000 0.18000000 0.85000000 1\n F F14 1 0.82000000 0.64000000 0.85000000 1\n F F15 1 0.18000000 0.36000000 0.35000000 1\n F F16 1 0.64000000 0.82000000 0.35000000 1\n F F17 1 0.82000000 0.18000000 0.85000000 1\n", "ecut": 41, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 6, 6, 4 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "c6b0962d933b720a5ffb128db228a418", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 2.1134628567030025, 2.745029235721513e-16, -2.935037360618445e-28 ], [ 0, 2.1134628566900533, -5.083633830674444e-28 ], [ 2.9350373606184445e-28, -5.083633830674443e-28, 2.039967899461476 ] ], "dte": [ [ [ 0, 0, -0.1190155788638372 ], [ 0, 0, -1.776127675997648e-11 ], [ -0.11901557886383721, -1.776127675997648e-11, 0 ] ], [ [ 0, 0, -1.776127282411877e-11 ], [ 0, 0, -0.11901557888296205 ], [ -1.7761273368282904e-11, -0.11901557888296205, 0 ] ], [ [ -0.1190155788638372, -1.7761270417381894e-11, 0 ], [ -1.77612733682829e-11, -0.11901557888296205, 0 ], [ 0, 0, 0.024710849066549922 ] ] ] } },{ "nsites": 18, "MP_id": "mp-20546", "formula": "Ba2In2O5", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Ima2", "space_group_number": 46, "input_params": { "structure": "# generated using pymatgen\ndata_Ba2In2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.95630000\n_cell_length_b 6.08330000\n_cell_length_c 9.38099613\n_cell_angle_alpha 71.08074830\n_cell_angle_beta 71.49023438\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2In2O5\n_chemical_formula_sum 'Ba4 In4 O10'\n_cell_volume 302.89959882\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.12050000 0.59370000 0.77840000 1\n Ba Ba1 1 0.89890000 0.40630000 0.22160000 1\n Ba Ba2 1 0.62050000 0.12790000 0.77840000 1\n Ba Ba3 1 0.39890000 0.87210000 0.22160000 1\n In In4 1 0.26190000 0.20150000 0.50000000 1\n In In5 1 0.76190000 0.79850000 0.50000000 1\n In In6 1 0.50050000 0.50000000 0.00000000 1\n In In7 1 0.00050000 0.00000000 0.00000000 1\n O O8 1 0.86890000 0.14190000 0.50000000 1\n O O9 1 0.36890000 0.85810000 0.50000000 1\n O O10 1 0.69310000 0.58820000 0.71640000 1\n O O11 1 0.40950000 0.41180000 0.28360000 1\n O O12 1 0.19310000 0.19540000 0.71640000 1\n O O13 1 0.90950000 0.80460000 0.28360000 1\n O O14 1 0.79220000 0.22330000 0.00900000 1\n O O15 1 0.80120000 0.77670000 0.99100000 1\n O O16 1 0.30120000 0.73230000 0.99100000 1\n O O17 1 0.29220000 0.26770000 0.00900000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 6, 4 ], "pseudopotential_md5": [ "a2f3b9aee48643a5d01b61fb839f4a0c", "0ef5582c99397f4fb2f2584a5a2b390a", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.772992172124242, 1.1942002942078034e-11, -1.1941780897473109e-11 ], [ 1.1942281570150045e-11, 4.500760414308416, -3.7799892171685915e-23 ], [ -1.1942049546027835e-11, -3.779827658455202e-23, 4.536773427425945 ] ], "dte": [ [ [ 0, 0, 0.15642258873778592 ], [ 0, 0, 0.028743584894669386 ], [ 0.15642258873778592, 0.028743584894669397, 0.03112752610268371 ] ], [ [ 0, 0, 0.028743584894669383 ], [ 0, 0, -7.532079900037015 ], [ 0.028743584894669397, -7.53207990003702, 0.022113124891792478 ] ], [ [ 0.15642258873778592, 0.028743584894669397, 0.03112752610268371 ], [ 0.0287435848946694, -7.5320799000370195, 0.02211312489179249 ], [ 0.031127526102683694, 0.022113124891792478, 1.4144077727132252 ] ] ] } },{ "nsites": 18, "MP_id": "mp-3996", "formula": "GaAsO4", "crystal_system": "trigonal", "point_group": "32", "space_group": "P3_121", "space_group_number": 152, "input_params": { "structure": "# generated using pymatgen\ndata_GaAsO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.99300000\n_cell_length_b 4.99300000\n_cell_length_c 11.36600000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaAsO4\n_chemical_formula_sum 'Ga3 As3 O12'\n_cell_volume 245.39257363\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.45040000 0.00000000 0.33333333 1\n Ga Ga1 1 0.00000000 0.45040000 0.66666667 1\n Ga Ga2 1 0.54960000 0.54960000 0.00000000 1\n As As3 1 0.44990000 0.00000000 0.83333333 1\n As As4 1 0.00000000 0.44990000 0.16666667 1\n As As5 1 0.55010000 0.55010000 0.50000000 1\n O O6 1 0.30350000 0.39900000 0.12450000 1\n O O7 1 0.60100000 0.90450000 0.45783333 1\n O O8 1 0.09550000 0.69650000 0.79116667 1\n O O9 1 0.90450000 0.60100000 0.54216667 1\n O O10 1 0.69650000 0.09550000 0.20883333 1\n O O11 1 0.39900000 0.30350000 0.87550000 1\n O O12 1 0.39950000 0.30850000 0.38080000 1\n O O13 1 0.69150000 0.09100000 0.71413333 1\n O O14 1 0.90900000 0.60050000 0.04746667 1\n O O15 1 0.09100000 0.69150000 0.28586667 1\n O O16 1 0.60050000 0.90900000 0.95253333 1\n O O17 1 0.30850000 0.39950000 0.61920000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 7, 7, 3 ], "pseudopotential_md5": [ "e392652e1bbb8ec72d6cb1a4f1fca02a", "b7c975bd6799af77a50e149053ff0ea6", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.1523689129956125, -1.316969542023184e-11, 0 ], [ -1.3170131651918382e-11, 3.1523689129938703, 0 ], [ 0, 0, 3.2443487243669202 ] ], "dte": [ [ [ 2.841134659931149, 3.476977146362733e-11, -5.572080308821017e-9 ], [ 3.476977146362733e-11, -2.8411346599288487, 4.825563099312945e-9 ], [ -5.5720803093499345e-9, 4.825563099771001e-9, 0 ] ], [ [ 3.476945982112688e-11, -2.8411346599288487, 4.825563099312945e-9 ], [ -2.8411346599288487, 0, 0 ], [ 4.825563099771001e-9, 0, 0 ] ], [ [ -5.572080308821018e-9, 4.825563099312945e-9, 0 ], [ 4.825563099312945e-9, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 18, "MP_id": "mp-696946", "formula": "BaSn2(HO2)2", "crystal_system": "monoclinic", "point_group": "2", "space_group": "P2_1", "space_group_number": 4, "input_params": { "structure": "# generated using pymatgen\ndata_BaSn2(HO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.17400000\n_cell_length_b 5.76200000\n_cell_length_c 7.59400017\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 107.62000327\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSn2(HO2)2\n_chemical_formula_sum 'Ba2 Sn4 H4 O8'\n_cell_volume 299.18298039\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.81030000 0.50000000 0.56640000 1\n Ba Ba1 1 0.18970000 0.00000000 0.43360000 1\n Sn Sn2 1 0.35010000 0.49600000 0.84790000 1\n Sn Sn3 1 0.64990000 0.99600000 0.15210000 1\n Sn Sn4 1 0.91170000 0.49500000 0.10100000 1\n Sn Sn5 1 0.08830000 0.99500000 0.89900000 1\n H H6 1 0.36700000 0.50000000 0.56000000 1\n H H7 1 0.63300000 0.00000000 0.44000000 1\n H H8 1 0.29300000 0.50000000 0.20000000 1\n H H9 1 0.70700000 0.00000000 0.80000000 1\n O O10 1 0.86500000 0.74800000 0.27400000 1\n O O11 1 0.13500000 0.24800000 0.72600000 1\n O O12 1 0.16400000 0.74700000 0.72100000 1\n O O13 1 0.83600000 0.24700000 0.27900000 1\n O O14 1 0.46700000 0.47800000 0.63000000 1\n O O15 1 0.53300000 0.97800000 0.37000000 1\n O O16 1 0.20400000 0.49600000 0.28500000 1\n O O17 1 0.79600000 0.99600000 0.71500000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 6, 5 ], "pseudopotential_md5": [ "a2f3b9aee48643a5d01b61fb839f4a0c", "f84a115f23f9b72bbf9f1e82f94244d9", "0fc3e6344aabf33cd3c7209e54d0eebd", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.686021248172154, 0, -0.04948626642924097 ], [ 0, 5.00083334852603, 0 ], [ -0.0494862664292417, 0, 3.9726717087776997 ] ], "dte": [ [ [ 0, -1.2917679515664044, 0 ], [ -1.2917679515664051, 0, 0.08498659279843984 ], [ 0, 0.08498659279843981, 0 ] ], [ [ -1.2917679515664051, 0, 0.08498659279843984 ], [ 0, 1.0840801967215694, 0 ], [ 0.08498659279843974, 0, -0.6338554153727427 ] ], [ [ 0, 0.08498659279843981, 0 ], [ 0.08498659279843977, 0, -0.6338554153727427 ], [ 0, -0.6338554153727427, 0 ] ] ] } },{ "nsites": 8, "MP_id": "mp-752917", "formula": "Na3VO4", "crystal_system": "tetragonal", "point_group": "-42m", "space_group": "I-42m", "space_group_number": 121, "input_params": { "structure": "# generated using pymatgen\ndata_Na3VO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08798140\n_cell_length_b 5.08798140\n_cell_length_c 5.96999112\n_cell_angle_alpha 115.22219257\n_cell_angle_beta 115.22219257\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3VO4\n_chemical_formula_sum 'Na3 V1 O4'\n_cell_volume 123.33189873\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.50000000 0.50000000 0.00000000 1\n Na Na1 1 0.25000000 0.75000000 0.50000000 1\n Na Na2 1 0.75000000 0.25000000 0.50000000 1\n O O3 1 0.69755431 0.09365094 0.79120525 1\n O O4 1 0.90634906 0.90634906 0.20879475 1\n O O5 1 0.30244569 0.30244569 0.20879475 1\n O O6 1 0.09365094 0.69755431 0.79120525 1\n V V7 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 44, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 5, 5, 4 ], "pseudopotential_md5": [ "46c0edc0dbb85158a81fb84cd55fe3e3", "6a67bb186574a0a5520a65058db4c223", "60d5c9d44949638b2e1ea75987df6626" ] }, "dte_output": { "eps_inf": [ [ 2.6965173294407, -1.41219852478268e-16, 0 ], [ 0, 2.6965173294407, 0 ], [ 0, 0, 2.68411723215946 ] ], "dte": [ [ [ 0, -0.0035342836105346025, 0 ], [ -0.003534283610534456, -0.0035342836105345284, 1.178895440737426 ], [ 0, 1.178895440737426, 0 ] ], [ [ -0.0035342836105345284, -0.0035342836105345284, 1.178895440737426 ], [ -0.0035342836105345284, 0, 0 ], [ 1.178895440737426, 0, 0 ] ], [ [ 0, 1.178895440737426, 0 ], [ 1.178895440737426, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 10, "MP_id": "mp-7446", "formula": "Rb2S3", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Cmc2_1", "space_group_number": 36, "input_params": { "structure": "# generated using pymatgen\ndata_Rb2S3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.40479886\n_cell_length_b 6.40479886\n_cell_length_c 7.76900000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 108.18005415\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2S3\n_chemical_formula_sum 'Rb4 S6'\n_cell_volume 302.78657775\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.57000000 0.43000000 0.81670000 1\n Rb Rb1 1 0.43000000 0.57000000 0.31670000 1\n Rb Rb2 1 0.10490000 0.89510000 0.53910000 1\n Rb Rb3 1 0.89510000 0.10490000 0.03910000 1\n S S4 1 0.61450000 0.93710000 0.65080000 1\n S S5 1 0.38550000 0.06290000 0.15080000 1\n S S6 1 0.06290000 0.38550000 0.65080000 1\n S S7 1 0.93710000 0.61450000 0.15080000 1\n S S8 1 0.20530000 0.79470000 0.00000000 1\n S S9 1 0.79470000 0.20530000 0.50000000 1\n", "ecut": 27, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 6 ], "pseudopotential_md5": [ "a21faa11481294a715e109d32908b245", "d04d977d2ded0820968bcc89f46eb36a" ] }, "dte_output": { "eps_inf": [ [ 4.9204721705261765, 0, 0 ], [ 0, 3.462279037987856, 0 ], [ 0, 0, 3.953448845403789 ] ], "dte": [ [ [ 0, 0, 56.40913411298472 ], [ 0, 0, 0 ], [ 56.40913411298471, 2.5494036534583837e-15, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 4.599365317449779 ], [ 0, 4.599365317449784, 0 ] ], [ [ 56.40913411298471, 2.680619903845453e-15, 0 ], [ 0, 4.599365317449784, 0 ], [ 0, 0, 72.48226274945632 ] ] ] } },{ "nsites": 4, "MP_id": "mp-632229", "formula": "HBr", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Cmc2_1", "space_group_number": 36, "input_params": { "structure": "# generated using pymatgen\ndata_HBr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09414216\n_cell_length_b 4.09414216\n_cell_length_c 5.61400000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 96.73292133\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HBr\n_chemical_formula_sum 'H2 Br2'\n_cell_volume 93.45288960\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Br Br0 1 0.25000000 0.25000000 0.50000000 1\n Br Br1 1 0.75000000 0.75000000 0.00000000 1\n H H2 1 0.07500000 0.07500000 0.67900000 1\n H H3 1 0.92500000 0.92500000 0.17900000 1\n", "ecut": 37, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 10, 10, 7 ], "pseudopotential_md5": [ "c1306e023d87d9d7963c7c888fe85e5e", "0fc3e6344aabf33cd3c7209e54d0eebd" ] }, "dte_output": { "eps_inf": [ [ 2.421972121976034, 0, 0 ], [ 0, 2.7234872176997404, 0 ], [ 0, 0, 2.8169545066232766 ] ], "dte": [ [ [ 0, 0, -0.08474026349027476 ], [ 0, 0, 0 ], [ -0.08474026349027493, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 2.4164699601637927 ], [ -2.774859349093192e-16, 2.4164699601637927, 0 ] ], [ [ -0.08474026349027525, 0, 0 ], [ 0, 2.4164699601637936, 0 ], [ 0, 0, 5.0353365022303045 ] ] ] } },{ "nsites": 6, "MP_id": "mp-22993", "formula": "AgClO4", "crystal_system": "tetragonal", "point_group": "-42m", "space_group": "I-42m", "space_group_number": 121, "input_params": { "structure": "# generated using pymatgen\ndata_AgClO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87415808\n_cell_length_b 4.87415808\n_cell_length_c 4.87415808\n_cell_angle_alpha 92.42003882\n_cell_angle_beta 118.61276520\n_cell_angle_gamma 118.61276520\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgClO4\n_chemical_formula_sum 'Ag1 Cl1 O4'\n_cell_volume 83.51742292\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.00000000 0.50000000 0.50000000 1\n Cl Cl1 1 0.00000000 0.00000000 0.00000000 1\n O O2 1 0.00000000 0.03080000 0.70140000 1\n O O3 1 0.67060000 0.96920000 0.96920000 1\n O O4 1 0.00000000 0.70140000 0.03080000 1\n O O5 1 0.32940000 0.29860000 0.29860000 1\n", "ecut": 44, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "f1387852c259f40e787bda5e49a25a92", "4639aca3c71f2d7b4f16ff36478bfd25", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.0392210323498547, -8.393286058643409e-17, -6.313283229040605e-16 ], [ -4.440892098500626e-16, 3.0392210323498543, -4.440892098500626e-16 ], [ 0, -4.440892098500626e-16, 3.064635074775978 ] ], "dte": [ [ [ -1.8260296943343163e-10, 9.879973593748267e-11, 2.033067141477033e-11 ], [ 9.879967817070329e-11, -1.4996525099106254e-11, -1.3118796451648116 ], [ 2.0330324814093832e-11, -1.3118796451648116, 2.5130460510814646e-10 ] ], [ [ 9.879963920065141e-11, -1.4996544770280078e-11, -1.3118796451648116 ], [ -1.4996371469941832e-11, -6.880671868117995e-11, 2.0330382541115966e-11 ], [ -1.3118796451648116, 2.0330353460051147e-11, 1.8158689327137175e-10 ] ], [ [ 2.0330489752238463e-11, -1.3118796451648116, 2.5130420689595314e-10 ], [ -1.3118796451648116, 2.0330665558666527e-11, 1.8158744769051246e-10 ], [ 2.513040913623943e-10, 1.8158721495266828e-10, 4.5499219287070765e-10 ] ] ] } },{ "nsites": 4, "MP_id": "mp-2964", "formula": "NaNO2", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Imm2", "space_group_number": 44, "input_params": { "structure": "# generated using pymatgen\ndata_NaNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.50240000\n_cell_length_b 4.23319347\n_cell_length_c 4.23319347\n_cell_angle_alpha 78.88805899\n_cell_angle_beta 65.56359651\n_cell_angle_gamma 65.56359651\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaNO2\n_chemical_formula_sum 'Na1 N1 O2'\n_cell_volume 52.00428131\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n N N0 1 0.12277000 0.87723000 0.87723000 1\n Na Na1 1 0.58833000 0.41167000 0.41167000 1\n O O2 1 0.00000000 0.80354000 0.19646000 1\n O O3 1 0.00000000 0.19646000 0.80354000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 10, 9, 9 ], "pseudopotential_md5": [ "e138216fe41ba3e27e637b05d9f4fd1d", "46c0edc0dbb85158a81fb84cd55fe3e3", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 1.9082059252732402, -7.464723282311239e-17, 5.36325150266228e-16 ], [ -3.3306690738754696e-16, 2.856950312291005, 0 ], [ 2.220446049250313e-16, 0, 2.236819720775542 ] ], "dte": [ [ [ -0.005806103824442425, 0, 1.7517330142245016 ], [ 0, -0.014477281899529461, 0 ], [ 1.7517330142245007, 0, -0.014659540304554323 ] ], [ [ 1.855436677831607e-16, -0.014477281899529909, 7.682667494146496e-17 ], [ -0.014477281899529397, 0, 8.364736900005106 ], [ 1.5655246969204187e-16, 8.364736900005106, 0 ] ], [ [ 1.7517330142245007, 0, -0.01465954030455461 ], [ 1.5510290978748592e-16, 8.364736900005106, 0 ], [ -0.014659540304555047, 0, 5.802297038702256 ] ] ] } },{ "nsites": 10, "MP_id": "mp-28295", "formula": "CsIO3", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pmn2_1", "space_group_number": 31, "input_params": { "structure": "# generated using pymatgen\ndata_CsIO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.61300000\n_cell_length_b 4.67600000\n_cell_length_c 6.61300000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsIO3\n_chemical_formula_sum 'Cs2 I2 O6'\n_cell_volume 204.48975181\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.00000000 0.48500000 0.48500000 1\n Cs Cs1 1 0.50000000 0.51500000 0.98500000 1\n I I2 1 0.00000000 0.00000000 0.00000000 1\n I I3 1 0.50000000 0.00000000 0.50000000 1\n O O4 1 0.50000000 0.61400000 0.47600000 1\n O O5 1 0.29100000 0.03400000 0.67600000 1\n O O6 1 0.70900000 0.03400000 0.67600000 1\n O O7 1 0.79100000 0.96600000 0.17600000 1\n O O8 1 0.00000000 0.38600000 0.97600000 1\n O O9 1 0.20900000 0.96600000 0.17600000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 8, 6 ], "pseudopotential_md5": [ "b11fa3629c17689e64a0be5b0bb44663", "5ef4a49740ca641f136ea9d6dc184ba3", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.6272401252987647, 0, 0 ], [ 0, 3.4880732174632527, 0 ], [ 0, 0, 3.324334514804044 ] ], "dte": [ [ [ 0, 0, -8.77799265853152 ], [ 0, 0, 0 ], [ -8.77799265853152, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0.5228594361524976 ], [ 0, 0.5228594361524976, 0 ] ], [ [ -8.77799265853152, 0, 0 ], [ 0, 0.5228594361524976, 0 ], [ 0, 0, -9.02139334303813 ] ] ] } },{ "nsites": 8, "MP_id": "mp-154", "formula": "N2", "crystal_system": "cubic", "point_group": "23", "space_group": "P2_13", "space_group_number": 198, "input_params": { "structure": "# generated using pymatgen\ndata_N2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.65000000\n_cell_length_b 5.65000000\n_cell_length_c 5.65000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural N2\n_chemical_formula_sum N8\n_cell_volume 180.36212500\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n N N0 1 0.06990000 0.06990000 0.06990000 1\n N N1 1 0.43010000 0.93010000 0.56990000 1\n N N2 1 0.56990000 0.43010000 0.93010000 1\n N N3 1 0.93010000 0.56990000 0.43010000 1\n N N4 1 0.96220000 0.96220000 0.96220000 1\n N N5 1 0.53780000 0.03780000 0.46220000 1\n N N6 1 0.46220000 0.53780000 0.03780000 1\n N N7 1 0.03780000 0.46220000 0.53780000 1\n", "ecut": 42, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 7 ], "pseudopotential_md5": [ "e138216fe41ba3e27e637b05d9f4fd1d" ] }, "dte_output": { "eps_inf": [ [ 1.5755107830537494, 0, 0 ], [ 0, 1.5755107830537494, 0 ], [ 0, 0, 1.5755107830537494 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -0.0013428345831700713 ], [ 0, -0.0013428345831700708, 0 ] ], [ [ 0, 0, -0.0013428345831700713 ], [ 0, 0, 0 ], [ -0.0013428345831700713, 0, 0 ] ], [ [ 0, -0.0013428345831700708, 0 ], [ -0.0013428345831700713, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 5, "MP_id": "mp-551905", "formula": "OsO4", "crystal_system": "monoclinic", "point_group": "2", "space_group": "C2", "space_group_number": 5, "input_params": { "structure": "# generated using pymatgen\ndata_OsO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51999968\n_cell_length_b 4.88431169\n_cell_length_c 4.75000012\n_cell_angle_alpha 114.50831333\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 117.56185260\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural OsO4\n_chemical_formula_sum 'Os1 O4'\n_cell_volume 82.15936255\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O0 1 0.92000000 0.26000000 0.93000000 1\n O O1 1 0.32000000 0.22000000 0.31000000 1\n O O2 1 0.66000000 0.74000000 0.07000000 1\n O O3 1 0.10000000 0.78000000 0.69000000 1\n Os Os4 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 9, 8, 8 ], "pseudopotential_md5": [ "6a67bb186574a0a5520a65058db4c223", "0d57c3d7e6533f44a3f13af5191cf6a8" ] }, "dte_output": { "eps_inf": [ [ 2.6547383015913266, -1.017208539622061e-11, 0.018826631397851592 ], [ -1.0172602412639642e-11, 2.5942747104183494, -5.065013569020695e-12 ], [ 0.01882663139785179, -5.065392549852277e-12, 2.530013825055904 ] ], "dte": [ [ [ 0, 0.43337759559863104, 0 ], [ 0.4333775955986312, -0.000023203711840843745, -0.11381038424291418 ], [ 0, -0.11381038424291409, 0 ] ], [ [ 0.4333775955986312, -0.000023203711840852188, -0.11381038424291415 ], [ -0.00002320371184094027, 0.13534072337026154, -0.00012287046608612192 ], [ -0.11381038424291409, -0.00012287046608619532, -0.17728622550930562 ] ], [ [ 0, -0.11381038424291409, 0 ], [ -0.11381038424291415, -0.00012287046608614556, -0.17728622550930562 ], [ 0, -0.17728622550930562, 0 ] ] ] } },{ "nsites": 6, "MP_id": "mp-752955", "formula": "WOF4", "crystal_system": "tetragonal", "point_group": "4", "space_group": "I4", "space_group_number": 79, "input_params": { "structure": "# generated using pymatgen\ndata_WOF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98980169\n_cell_length_b 5.42092473\n_cell_length_c 5.42092473\n_cell_angle_alpha 82.21685725\n_cell_angle_beta 68.40766892\n_cell_angle_gamma 68.40766892\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural WOF4\n_chemical_formula_sum 'W1 O1 F4'\n_cell_volume 101.36807561\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n F F0 1 0.85788775 0.31763065 0.81699851 1\n F F1 1 0.67488626 0.18300149 0.31763065 1\n F F2 1 0.17551840 0.81699851 0.68236935 1\n F F3 1 0.99251691 0.68236935 0.18300149 1\n O O4 1 0.43826562 0.00000000 0.00000000 1\n W W5 1 0.00001905 0.00000000 0.00000000 1\n", "ecut": 44, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 6, 5, 5 ], "pseudopotential_md5": [ "82c09b18983741da05a8b805736f3791", "6a67bb186574a0a5520a65058db4c223", "5cc2022f801fbc048d974ad783c099de" ] }, "dte_output": { "eps_inf": [ [ 2.17684143139622, 0, 0 ], [ 0, 2.17684143139622, 0 ], [ 0, 0, 2.9006290996183 ] ], "dte": [ [ [ 0, 0, 0.752383936677705 ], [ 0, 0, 0.00027061613098355647 ], [ 0.752383936677705, 0.0002706161309834611, -0.0061764274311372075 ] ], [ [ 0, 0, 0.000270616130983603 ], [ 0, 0, 0.7535969145585104 ], [ 0.00027061613098351, 0.7535969145585104, 0.0008921427416847162 ] ], [ [ 0.752383936677705, 0.0002706161309833927, -0.006176427431137113 ], [ 0.00027061613098345135, 0.7535969145585104, 0.000892142741684726 ], [ -0.006176427431137013, 0.0008921427416846307, 8.091306255960733 ] ] ] } },{ "nsites": 6, "MP_id": "mp-23292", "formula": "HgBr2", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Cmc2_1", "space_group_number": 36, "input_params": { "structure": "# generated using pymatgen\ndata_HgBr2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.10706395\n_cell_length_b 4.10706395\n_cell_length_c 12.44500000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 111.48230585\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgBr2\n_chemical_formula_sum 'Hg2 Br4'\n_cell_volume 195.33881122\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Br Br0 1 0.39500000 0.60500000 0.13400000 1\n Br Br1 1 0.60500000 0.39500000 0.63400000 1\n Br Br2 1 0.93900000 0.06100000 0.86600000 1\n Br Br3 1 0.06100000 0.93900000 0.36600000 1\n Hg Hg4 1 0.33300000 0.66700000 0.50000000 1\n Hg Hg5 1 0.66700000 0.33300000 0.00000000 1\n", "ecut": 28, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 11, 11, 4 ], "pseudopotential_md5": [ "c1306e023d87d9d7963c7c888fe85e5e", "8498ae09a9c21c6f6fe5589a5e2a2fcc" ] }, "dte_output": { "eps_inf": [ [ 4.029613212646124, 0, 0 ], [ 0, 4.982102199631959, 0 ], [ 0, 0, 4.421616262111045 ] ], "dte": [ [ [ 0, 0, 4.8641344848640475 ], [ 0, 0, 0 ], [ 4.8641344848640475, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -12.117790249554902 ], [ 0, -12.117790249554902, 0 ] ], [ [ 4.8641344848640475, 0, 0 ], [ 0, -12.117790249554902, 0 ], [ 0, 0, -18.612472352374336 ] ] ] } },{ "nsites": 5, "MP_id": "mp-1818", "formula": "SiF4", "crystal_system": "cubic", "point_group": "-43m", "space_group": "I-43m", "space_group_number": 217, "input_params": { "structure": "# generated using pymatgen\ndata_SiF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.74235511\n_cell_length_b 4.74235511\n_cell_length_c 4.74235511\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiF4\n_chemical_formula_sum 'Si1 F4'\n_cell_volume 82.10324504\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n F F0 1 0.67520000 0.67520000 0.67520000 1\n F F1 1 0.32480000 0.00000000 0.00000000 1\n F F2 1 1.00000000 0.32480000 0.00000000 1\n F F3 1 1.00000000 0.00000000 0.32480000 1\n Si Si4 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 38, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "82c09b18983741da05a8b805736f3791", "c43b6e679740ef26375b1564b7e28ec5" ] }, "dte_output": { "eps_inf": [ [ 1.6628386581225008, 0, 0 ], [ 0, 1.6628386581225005, 0 ], [ 0, 0, 1.6628386581225005 ] ], "dte": [ [ [ -1.5487257569999527e-12, 5.162405708984903e-13, -5.162405708984903e-13 ], [ 5.162405708984903e-13, 5.162479676349221e-13, -0.03463063786015875 ], [ -5.162405708984903e-13, -0.03463063786015875, 5.162479676349221e-13 ] ], [ [ 5.162449433174532e-13, 5.162405708984903e-13, -0.03463063786015875 ], [ 5.162405708984903e-13, -1.5487287813174224e-12, -5.162404068412498e-13 ], [ -0.03463063786015875, -5.162404068412498e-13, 5.162479676349224e-13 ] ], [ [ -5.162449433174532e-13, -0.03463063786015875, 5.162405708984903e-13 ], [ -0.03463063786015875, -5.162479676349224e-13, 5.162404068412498e-13 ], [ 5.162405708984903e-13, 5.162404068412498e-13, 1.5487287813174224e-12 ] ] ] } },{ "nsites": 6, "MP_id": "mp-754594", "formula": "VBO4", "crystal_system": "tetragonal", "point_group": "-4", "space_group": "I-4", "space_group_number": 82, "input_params": { "structure": "# generated using pymatgen\ndata_VBO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.85958406\n_cell_length_b 5.01833840\n_cell_length_c 4.85958406\n_cell_angle_alpha 118.95893110\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 118.95893110\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VBO4\n_chemical_formula_sum 'V1 B1 O4'\n_cell_volume 86.36949511\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.75000000 0.50000000 0.25000000 1\n O O1 1 0.76411624 0.72927863 0.59091670 1\n O O2 1 0.86163807 0.27072137 0.23588376 1\n O O3 1 0.96516239 0.72927863 0.13836193 1\n O O4 1 0.40908330 0.27072137 0.03483761 1\n V V5 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 44, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "a56ac0da7a5d90a8a4b533ffd7c59980", "6a67bb186574a0a5520a65058db4c223", "60d5c9d44949638b2e1ea75987df6626" ] }, "dte_output": { "eps_inf": [ [ 3.68373887385039, 2.69761105674483e-16, 0 ], [ 0, 3.68373887385039, 0 ], [ 0, 0, 3.72832126110235 ] ], "dte": [ [ [ -0.022428025074734133, -0.02242802513222488, 8.538845980948253 ], [ -0.022428025132225343, 0.01384552879000672, 4.071169653686032 ], [ 8.53884598094823, 4.071169653686032, -0.05081327569073129 ] ], [ [ -0.022428025132223535, 0.013845528790005382, 4.071169653686032 ], [ 0.013845528790004502, -0.022428025074734133, -8.538845980948253 ], [ 4.071169653686032, -8.53884598094823, -0.05081327569073129 ] ], [ [ 8.53884598094823, 4.071169653686032, -0.05081327569073129 ], [ 4.071169653686032, -8.53884598094823, -0.05081327569073129 ], [ -0.05081327569073129, -0.05081327569073129, 0 ] ] ] } },{ "nsites": 5, "MP_id": "mp-9816", "formula": "GeF4", "crystal_system": "cubic", "point_group": "-43m", "space_group": "I-43m", "space_group_number": 217, "input_params": { "structure": "# generated using pymatgen\ndata_GeF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75014934\n_cell_length_b 4.75014934\n_cell_length_c 4.75014934\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeF4\n_chemical_formula_sum 'Ge1 F4'\n_cell_volume 82.50872953\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n F F0 1 0.65040000 0.65040000 0.65040000 1\n F F1 1 0.34960000 0.00000000 0.00000000 1\n F F2 1 0.00000000 0.34960000 0.00000000 1\n F F3 1 0.00000000 0.00000000 0.34960000 1\n Ge Ge4 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 41, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "82c09b18983741da05a8b805736f3791", "c6b0962d933b720a5ffb128db228a418" ] }, "dte_output": { "eps_inf": [ [ 1.853540800497456, -1.522393322320992e-16, 1.522393322320992e-16 ], [ -1.1102230246251565e-16, 1.853540800497456, 1.1102230246251565e-16 ], [ 1.1102230246251565e-16, 1.1102230246251565e-16, 1.853540800497456 ] ], "dte": [ [ [ 2.40694762498727e-11, -8.02315824654427e-12, 8.02315824654427e-12 ], [ -8.02315824654427e-12, -8.023156237956922e-12, 0.022741731206167834 ], [ 8.02315824654427e-12, 0.022741731206167834, -8.023156237956922e-12 ] ], [ [ -8.023159252357697e-12, -8.023154591982071e-12, 0.022741731206167824 ], [ -8.02315824654427e-12, 2.4069470221071148e-11, 8.023158818838214e-12 ], [ 0.022741731206167824, 8.023155164276012e-12, -8.023156237956925e-12 ] ], [ [ 8.023159252357697e-12, 0.022741731206167824, -8.023154591982071e-12 ], [ 0.022741731206167824, 8.023156237956925e-12, -8.023155164276012e-12 ], [ -8.02315824654427e-12, -8.023158818838214e-12, -2.4069470221071148e-11 ] ] ] } },{ "nsites": 6, "MP_id": "mp-27726", "formula": "SO2", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Aea2", "space_group_number": 41, "input_params": { "structure": "# generated using pymatgen\ndata_SO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27151027\n_cell_length_b 4.27151027\n_cell_length_c 6.07000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 91.89703795\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SO2\n_chemical_formula_sum 'S2 O4'\n_cell_volume 110.69130598\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O0 1 0.23200000 0.46800000 0.64000000 1\n O O1 1 0.53200000 0.76800000 0.36000000 1\n O O2 1 0.03200000 0.26800000 0.14000000 1\n O O3 1 0.73200000 0.96800000 0.86000000 1\n S S4 1 0.50000000 0.50000000 0.50000000 1\n S S5 1 1.00000000 0.00000000 0.00000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 9, 9, 6 ], "pseudopotential_md5": [ "6a67bb186574a0a5520a65058db4c223", "d04d977d2ded0820968bcc89f46eb36a" ] }, "dte_output": { "eps_inf": [ [ 2.3736366459251608, 0, 0 ], [ 0, 2.457523087094683, -4.440892098500626e-16 ], [ 0, -2.220446049250313e-16, 2.2315948145858986 ] ], "dte": [ [ [ 0, 0, 0.9598386820808795 ], [ 0, 0, 0 ], [ 0.9598386820808795, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -2.2566091689840384 ], [ 0, -2.256609168984037, 0 ] ], [ [ 0.9598386820808795, 0, 0 ], [ 0, -2.256609168984037, 0 ], [ 0, 0, -2.055446413166352 ] ] ] } },{ "nsites": 5, "MP_id": "mp-22958", "formula": "KBrO3", "crystal_system": "trigonal", "point_group": "3m", "space_group": "R3m", "space_group_number": 160, "input_params": { "structure": "# generated using pymatgen\ndata_KBrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.40300000\n_cell_length_b 4.40300000\n_cell_length_c 4.40300000\n_cell_angle_alpha 86.00000002\n_cell_angle_beta 86.00000002\n_cell_angle_gamma 86.00000002\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KBrO3\n_chemical_formula_sum 'K1 Br1 O3'\n_cell_volume 84.76222416\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Br Br0 1 0.50000000 0.50000000 0.50000000 1\n K K1 1 0.00000000 0.00000000 0.00000000 1\n O O2 1 0.42000000 0.87500000 0.42000000 1\n O O3 1 0.42000000 0.42000000 0.87500000 1\n O O4 1 0.87500000 0.42000000 0.42000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 8, 8, 8 ], "pseudopotential_md5": [ "c1306e023d87d9d7963c7c888fe85e5e", "eda19c81798c3b8849a5539ee0299160", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.2004715345280492, 0, 0 ], [ 0, 3.2004715345449206, 1.0393907956540716e-11 ], [ 0, 1.039413000114564e-11, 2.599044539237549 ] ], "dte": [ [ [ 0, -1.2710631454599608, -2.9516904728749296 ], [ -1.2710631454599608, 0, 0 ], [ -2.95169047287493, 0, 0 ] ], [ [ -1.2710631454599608, 0, 0 ], [ 0, 1.2710631453929595, -2.9516904728975613 ], [ 0, -2.9516904728975613, -2.325299919796653e-11 ] ], [ [ -2.95169047287493, 0, 0 ], [ 0, -2.9516904728975613, -2.3252316176831404e-11 ], [ 0, -2.3252316176831404e-11, -3.5771297176347767 ] ] ] } },{ "nsites": 8, "MP_id": "mp-23297", "formula": "BrF3", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Cmc2_1", "space_group_number": 36, "input_params": { "structure": "# generated using pymatgen\ndata_BrF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54252408\n_cell_length_b 4.54252408\n_cell_length_c 6.61000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 108.00089365\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BrF3\n_chemical_formula_sum 'Br2 F6'\n_cell_volume 129.71794508\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Br Br0 1 0.15870000 0.84130000 0.25000000 1\n Br Br1 1 0.84130000 0.15870000 0.75000000 1\n F F2 1 0.94200000 0.05800000 0.11000000 1\n F F3 1 0.05800000 0.94200000 0.61000000 1\n F F4 1 0.73000000 0.27000000 0.52200000 1\n F F5 1 0.27000000 0.73000000 0.02200000 1\n F F6 1 0.60600000 0.39400000 0.84800000 1\n F F7 1 0.39400000 0.60600000 0.34800000 1\n", "ecut": 38, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 8, 8, 6 ], "pseudopotential_md5": [ "c1306e023d87d9d7963c7c888fe85e5e", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 1.9901168247122225, 0, 0 ], [ 0, 3.0152570379249175, 0 ], [ 0, 0, 2.9629314496238677 ] ], "dte": [ [ [ 0, 0, 3.6399190883404353 ], [ 0, 0, 0 ], [ 3.6399190883404353, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -3.0159272068946414 ], [ 0, -3.015927206894643, 0 ] ], [ [ 3.6399190883404353, 0, 0 ], [ 0, -3.015927206894643, 0 ], [ 0, 0, -9.19105692695516 ] ] ] } },{ "nsites": 8, "MP_id": "mp-28099", "formula": "SBr", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Aea2", "space_group_number": 41, "input_params": { "structure": "# generated using pymatgen\ndata_SBr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28914237\n_cell_length_b 4.28914237\n_cell_length_c 13.49000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 104.61440180\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SBr\n_chemical_formula_sum 'S4 Br4'\n_cell_volume 240.14263978\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Br Br0 1 0.94333000 0.05667000 0.83814000 1\n Br Br1 1 0.05667000 0.94333000 0.16186000 1\n Br Br2 1 0.44333000 0.55667000 0.66186000 1\n Br Br3 1 0.55667000 0.44333000 0.33814000 1\n S S4 1 0.19030000 0.40870000 0.95320000 1\n S S5 1 0.40870000 0.19030000 0.04680000 1\n S S6 1 0.69030000 0.90870000 0.54680000 1\n S S7 1 0.90870000 0.69030000 0.45320000 1\n", "ecut": 27, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 11, 11, 3 ], "pseudopotential_md5": [ "c1306e023d87d9d7963c7c888fe85e5e", "d04d977d2ded0820968bcc89f46eb36a" ] }, "dte_output": { "eps_inf": [ [ 5.883707943921383, 0, 0 ], [ 0, 3.541271495851946, 0 ], [ 0, 0, 4.067331339410394 ] ], "dte": [ [ [ 0, 0, -62.989298918730306 ], [ 0, 0, 0 ], [ -62.989298918730306, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 16.55135277321511 ], [ 0, 16.55135277321511, 0 ] ], [ [ -62.989298918730306, 0, 0 ], [ 0, 16.55135277321511, 0 ], [ 0, 0, -13.83165913744625 ] ] ] } },{ "nsites": 6, "MP_id": "mp-30530", "formula": "TlClO4", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_TlClO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.39168921\n_cell_length_b 5.39168921\n_cell_length_c 5.39168921\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlClO4\n_chemical_formula_sum 'Tl1 Cl1 O4'\n_cell_volume 110.83056636\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cl Cl0 1 0.00000000 0.00000000 0.00000000 1\n O O1 1 0.12900000 0.61300000 0.12900000 1\n O O2 1 0.12900000 0.12900000 0.12900000 1\n O O3 1 0.12900000 0.12900000 0.61300000 1\n O O4 1 0.61300000 0.12900000 0.12900000 1\n Tl Tl5 1 0.50000000 0.50000000 0.50000000 1\n", "ecut": 44, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 3, 3, 3 ], "pseudopotential_md5": [ "4639aca3c71f2d7b4f16ff36478bfd25", "6a67bb186574a0a5520a65058db4c223", "01930a1b5dccb652cca2e6c108cc28c3" ] }, "dte_output": { "eps_inf": [ [ 4.3808114355193615, 4.440892098500626e-16, -4.440892098500626e-16 ], [ 1.3322676295501878e-15, 4.380811435519361, -8.881784197001252e-16 ], [ -8.881784197001252e-16, -8.881784197001252e-16, 4.3808114355193615 ] ], "dte": [ [ [ -1.009920186442944e-9, 1.1735595643262935e-9, -1.1735595643262935e-9 ], [ 1.1735595643262935e-9, 1.1735592894829503e-9, 5.095797807796583 ], [ -1.1735595643262935e-9, 5.095797807796583, 1.1735592894829503e-9 ] ], [ [ 1.1735592894829503e-9, 1.1735595643262935e-9, 5.095797807796583 ], [ 1.1735595643262935e-9, -1.009920186442944e-9, -1.1735595643262935e-9 ], [ 5.095797807796583, -1.1735595643262935e-9, 1.1735592894829503e-9 ] ], [ [ -1.1735592894829503e-9, 5.095797807796583, 1.1735595643262935e-9 ], [ 5.095797807796583, -1.1735592894829503e-9, 1.1735595643262935e-9 ], [ 1.1735595643262935e-9, 1.1735595643262935e-9, 1.009920186442944e-9 ] ] ] } },{ "nsites": 8, "MP_id": "mp-997027", "formula": "AuO2F", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "C222_1", "space_group_number": 20, "input_params": { "structure": "# generated using pymatgen\ndata_AuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34558000\n_cell_length_b 5.49481993\n_cell_length_c 5.49481993\n_cell_angle_alpha 101.88976110\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AuO2F\n_chemical_formula_sum 'Au2 O4 F2'\n_cell_volume 128.39137346\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au0 1 0.00000000 0.27601000 0.27601000 1\n Au Au1 1 0.50000000 0.72399000 0.72399000 1\n F F2 1 0.75000000 0.38497000 0.61503000 1\n F F3 1 0.25000000 0.61503000 0.38497000 1\n O O4 1 0.71742000 0.97154000 0.21512000 1\n O O5 1 0.21742000 0.02846000 0.78488000 1\n O O6 1 0.28258000 0.21512000 0.97154000 1\n O O7 1 0.78258000 0.78488000 0.02846000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 8, 7, 7 ], "pseudopotential_md5": [ "c7aad024666217ec1d13d5db47e37d23", "82c09b18983741da05a8b805736f3791", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 9.800623018196408, 0, 0 ], [ 0, 3.0904536030120786, 0 ], [ 0, 0, 7.339137491582663 ] ], "dte": [ [ [ 0, 0, 7.785939503350914e-9 ], [ 0, 0, 12.022586835937716 ], [ 7.785938300894413e-9, 12.022586835937718, 0 ] ], [ [ 0, 0, 12.022586835937716 ], [ 0, 0, -1.1826721220233228e-8 ], [ 12.022586835937718, -1.1826724827602726e-8, 0 ] ], [ [ 7.785938561831299e-9, 12.022586835937718, 0 ], [ 12.022586835937718, -1.182672188764887e-8, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 10, "MP_id": "mp-19241", "formula": "BaNiO3", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_BaNiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.63100000\n_cell_length_b 5.63100000\n_cell_length_c 4.80800000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaNiO3\n_chemical_formula_sum 'Ba2 Ni2 O6'\n_cell_volume 132.02803069\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.66666667 0.33333333 0.75017201 1\n Ba Ba1 1 0.33333333 0.66666667 0.25017201 1\n Ni Ni2 1 0.00000000 0.00000000 0.48826262 1\n Ni Ni3 1 0.00000000 0.00000000 0.98826262 1\n O O4 1 0.85285884 0.14714116 0.23802222 1\n O O5 1 0.70571769 0.85285884 0.73802222 1\n O O6 1 0.14714116 0.29428231 0.73802222 1\n O O7 1 0.85285884 0.70571769 0.23802222 1\n O O8 1 0.14714116 0.85285884 0.73802222 1\n O O9 1 0.29428231 0.14714116 0.23802222 1\n", "ecut": 49, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 6, 6, 7 ], "pseudopotential_md5": [ "a2f3b9aee48643a5d01b61fb839f4a0c", "154c27db734b14e0dd500c29763a022f", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 5.048635924330801, -2.196555096869502e-11, 0 ], [ -2.1966428676023497e-11, 5.048635924352018, 0 ], [ 0, 0, 8.923305713567657 ] ], "dte": [ [ [ 0, 0, -1.7189776129595995 ], [ 0, 0, -1.2998238914841981e-8 ], [ -1.7189776129595995, -1.2998238914841981e-8, 0 ] ], [ [ 0, 0, -1.2998238616988434e-8 ], [ 0, 0, -1.718977627988449 ], [ -1.299823895811171e-8, -1.718977627988449, 0 ] ], [ [ -1.718977612959599, -1.2998238793140434e-8, 0 ], [ -1.2998238958111714e-8, -1.718977627988449, 0 ], [ 0, 0, 2.689912841391253 ] ] ] } },{ "nsites": 6, "MP_id": "mp-626620", "formula": "RbHO", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Cmc2_1", "space_group_number": 36, "input_params": { "structure": "# generated using pymatgen\ndata_RbHO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15000000\n_cell_length_b 4.30000000\n_cell_length_c 6.44326198\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 108.78645226\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbHO\n_chemical_formula_sum 'Rb2 H2 O2'\n_cell_volume 108.85450000\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.04602700 0.60460700 0.09205400 1\n H H1 1 0.95397300 0.10460700 0.90794600 1\n O O2 1 0.11000000 0.75000000 0.22000000 1\n O O3 1 0.89000000 0.25000000 0.78000000 1\n Rb Rb4 1 0.36000000 0.75000000 0.72000000 1\n Rb Rb5 1 0.64000000 0.25000000 0.28000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 9, 9, 6 ], "pseudopotential_md5": [ "0fc3e6344aabf33cd3c7209e54d0eebd", "6a67bb186574a0a5520a65058db4c223", "a21faa11481294a715e109d32908b245" ] }, "dte_output": { "eps_inf": [ [ 2.5335438504923733, 0, 2.17832090155782e-32 ], [ 0, 2.4924550128895544, 0 ], [ 0, 0, 2.5574808208826756 ] ], "dte": [ [ [ 0, 0, -0.33876317477898404 ], [ 0, 0, 0.0030096173576455213 ], [ -0.3387631747789839, 0.0030096173576454324, 0 ] ], [ [ 0, 0, 0.0030096173576454554 ], [ 0, 0, 1.7529913836497266 ], [ 0.003009617357645493, 1.7529913836497266, 0 ] ], [ [ -0.3387631747789841, 0.003009617357645416, 0 ], [ 0.003009617357645387, 1.7529913836497266, 0 ], [ 0, 0, 1.7369069978549092 ] ] ] } },{ "nsites": 6, "MP_id": "mp-625136", "formula": "CsHO", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Cmc2_1", "space_group_number": 36, "input_params": { "structure": "# generated using pymatgen\ndata_CsHO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35000000\n_cell_length_b 4.51600000\n_cell_length_c 6.37735447\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 109.94088980\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsHO\n_chemical_formula_sum 'Cs2 H2 O2'\n_cell_volume 117.76937700\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.86000000 0.25000000 0.72000000 1\n Cs Cs1 1 0.14000000 0.75000000 0.28000000 1\n H H2 1 0.55046900 0.39028400 0.10093800 1\n H H3 1 0.44953100 0.89028400 0.89906200 1\n O O4 1 0.61500000 0.25000000 0.23000000 1\n O O5 1 0.38500000 0.75000000 0.77000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 9, 9, 6 ], "pseudopotential_md5": [ "b11fa3629c17689e64a0be5b0bb44663", "0fc3e6344aabf33cd3c7209e54d0eebd", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.864923051013386, -8.315074739847483e-12, 0 ], [ -8.315126365232572e-12, 2.884000121624865, 0 ], [ 0, 0, 2.864075848364921 ] ], "dte": [ [ [ 0, 0, 0.2704172205618887 ], [ 0, 0, -0.004361394998456633 ], [ 0.2704172205618888, -0.00436139499845696, 0 ] ], [ [ 0, 0, -0.004361394998456538 ], [ 0, 0, -2.4873972946781606 ], [ -0.004361394998456948, -2.4873972946781597, 0 ] ], [ [ 0.2704172205618889, -0.004361394998457119, 0 ], [ -0.004361394998456948, -2.4873972946781597, 0 ], [ 0, 0, -1.6500672388741453 ] ] ] } },{ "nsites": 2, "MP_id": "mp-2691", "formula": "CdSe", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_CdSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27799603\n_cell_length_b 4.27799603\n_cell_length_c 4.27799603\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdSe\n_chemical_formula_sum 'Cd1 Se1'\n_cell_volume 55.36128138\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.00000000 0.00000000 0.00000000 1\n Se Se1 1 0.25000000 0.25000000 0.25000000 1\n", "ecut": 51, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "63f721ceaa49246271c7eb307fabe70e", "fa0729850e676065240795e36d739da6" ] }, "dte_output": { "eps_inf": [ [ 8.318409876606681, -8.881784197001252e-16, 8.881784197001252e-16 ], [ -3.552713678800501e-15, 8.31840987660668, 1.7763568394002505e-15 ], [ 1.7763568394002505e-15, 8.881784197001252e-16, 8.318409876606676 ] ], "dte": [ [ [ -3.716617648309524e-9, -1.2673251686749898e-8, 1.2673251686749898e-8 ], [ -1.2673251686749898e-8, -1.2673249296233634e-8, -50.520433437315454 ], [ 1.2673251686749898e-8, -50.520433437315454, -1.2673249296233634e-8 ] ], [ [ -1.2673249296233634e-8, -1.2673251686749898e-8, -50.520433437315454 ], [ -1.2673251686749898e-8, -3.716617648309524e-9, 1.2673251686749898e-8 ], [ -50.520433437315454, 1.2673251686749898e-8, -1.2673249296233634e-8 ] ], [ [ 1.2673249296233634e-8, -50.520433437315454, -1.2673251686749898e-8 ], [ -50.520433437315454, 1.2673249296233634e-8, -1.2673251686749898e-8 ], [ -1.2673251686749898e-8, -1.2673251686749898e-8, 3.716617648309524e-9 ] ] ] } },{ "nsites": 8, "MP_id": "mp-27529", "formula": "PI3", "crystal_system": "hexagonal", "point_group": "6", "space_group": "P6_3", "space_group_number": 173, "input_params": { "structure": "# generated using pymatgen\ndata_PI3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.13300000\n_cell_length_b 7.13300000\n_cell_length_c 7.41400000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PI3\n_chemical_formula_sum 'P2 I6'\n_cell_volume 326.68384739\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 1 0.66666667 0.33333333 0.64600000 1\n P P1 1 0.33333333 0.66666667 0.14600000 1\n I I2 1 0.34750001 0.31380001 0.50000000 1\n I I3 1 0.65249999 0.68619999 0.00000000 1\n I I4 1 0.31380001 0.96630000 0.00000000 1\n I I5 1 0.96630000 0.65249999 0.50000000 1\n I I6 1 0.68619999 0.03370000 0.50000000 1\n I I7 1 0.03370000 0.34750001 0.00000000 1\n", "ecut": 35, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 7, 7, 7 ], "pseudopotential_md5": [ "8f0c7b8a958a80a8fb54c5edbccaafb8", "5ef4a49740ca641f136ea9d6dc184ba3" ] }, "dte_output": { "eps_inf": [ [ 5.657193182321176, 0, 1.879608953292018e-27 ], [ 0, 5.657193182338071, -3.255578205469037e-27 ], [ 0, 0, 4.553740489192968 ] ], "dte": [ [ [ 0, 0, 33.005087636671746 ], [ 0, 0, -1.560538966482632e-9 ], [ 33.00508763667175, -1.56054652780127e-9, 0 ] ], [ [ 0, 0, -1.5605396726261192e-9 ], [ 0, 0, 33.005087634989515 ], [ -1.5605445587846352e-9, 33.005087634989515, 0 ] ], [ [ 33.00508763667176, -1.5605483074965659e-9, 0 ], [ -1.5605445587846352e-9, 33.00508763498953, 0 ], [ 0, 0, 59.53587888870445 ] ] ] } },{ "nsites": 9, "MP_id": "mp-549697", "formula": "RbGeIO6", "crystal_system": "trigonal", "point_group": "32", "space_group": "P312", "space_group_number": 149, "input_params": { "structure": "# generated using pymatgen\ndata_RbGeIO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.02200018\n_cell_length_b 5.02200018\n_cell_length_c 6.37600000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbGeIO6\n_chemical_formula_sum 'Rb1 Ge1 I1 O6'\n_cell_volume 139.26192320\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.00000000 0.00000000 0.00000000 1\n Ge Ge1 1 0.33333333 0.66666667 0.50000000 1\n I I2 1 0.66666667 0.33333333 0.50000000 1\n O O3 1 0.37500000 0.36600000 0.36700000 1\n O O4 1 0.37500000 0.00900000 0.63300000 1\n O O5 1 0.99100000 0.36600000 0.63300000 1\n O O6 1 0.63400000 0.62500000 0.63300000 1\n O O7 1 0.99100000 0.62500000 0.36700000 1\n O O8 1 0.63400000 0.00900000 0.36700000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 8, 8, 6 ], "pseudopotential_md5": [ "a21faa11481294a715e109d32908b245", "c6b0962d933b720a5ffb128db228a418", "5ef4a49740ca641f136ea9d6dc184ba3", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.9901780853545894, -1.210785432732983e-11, 8.342822941332031e-29 ], [ -1.2107426172747182e-11, 2.9901780853760123, 0 ], [ 4.1714114707099704e-29, -7.225096606508037e-29, 2.276946104466927 ] ], "dte": [ [ [ -0.10048562517091497, -1.3039638813161503e-12, -1.0357929802278999e-12 ], [ -1.3039708202100542e-12, 0.10048562507139618, -1.5413710999294394e-24 ], [ -1.035792935479069e-12, -1.5413206128315052e-24, 1.182499358789911e-13 ] ], [ [ -1.3039708202100542e-12, 0.10048562507139618, -1.5412953692825382e-24 ], [ 0.10048562507139618, -2.441102875394563e-13, 3.4526432674085346e-13 ], [ -1.5412701257335711e-24, 3.4526431182457644e-13, -9.574878123210553e-26 ] ], [ [ -1.0357929802278999e-12, -1.5412701257335711e-24, 1.1824993587899112e-13 ], [ -1.541244882184604e-24, 3.452643267408535e-13, -9.573615945762199e-26 ], [ 1.1824993587899115e-13, -9.574878123210553e-26, 0 ] ] ] } },{ "nsites": 9, "MP_id": "mp-545399", "formula": "NaNiIO6", "crystal_system": "monoclinic", "point_group": "2", "space_group": "C2", "space_group_number": 5, "input_params": { "structure": "# generated using pymatgen\ndata_NaNiIO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.01557504\n_cell_length_b 5.01547055\n_cell_length_c 5.32009218\n_cell_angle_alpha 89.99977757\n_cell_angle_beta 90.00044486\n_cell_angle_gamma 120.00068919\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaNiIO6\n_chemical_formula_sum 'Na1 Ni1 I1 O6'\n_cell_volume 115.89886671\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n I I0 1 0.33334433 0.66668867 0.00000000 1\n Na Na1 1 0.99999995 0.99999990 0.50000000 1\n Ni Ni2 1 0.66658281 0.33316561 0.00000000 1\n O O3 1 0.37622471 0.00254346 0.79918585 1\n O O4 1 0.99744554 0.62378915 0.20083100 1\n O O5 1 0.62631875 0.00254346 0.20081415 1\n O O6 1 0.37622273 0.37368091 0.20081645 1\n O O7 1 0.62634361 0.62378915 0.79916900 1\n O O8 1 0.99745818 0.37368091 0.79918355 1\n", "ecut": 49, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 7, 7, 7 ], "pseudopotential_md5": [ "5ef4a49740ca641f136ea9d6dc184ba3", "46c0edc0dbb85158a81fb84cd55fe3e3", "154c27db734b14e0dd500c29763a022f", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 7.63721148710418, -4.04229749674588e-11, -0.000296572965689612 ], [ -4.04245525942315e-11, 7.63595699293548, 0 ], [ -0.000296572965689612, 0, 2.93452282335097 ] ], "dte": [ [ [ 9.95003870194583e-10, 14.96438954355895, 1.0315708809978159e-10 ], [ 14.96438954355895, 5.359131500177295e-10, -0.007563061036945008 ], [ 1.0315709070147364e-10, -0.007563061036945008, -6.933048453148386e-10 ] ], [ [ 14.96438954355895, 5.359128263892528e-10, -0.007563061036945008 ], [ 5.359119080659743e-10, -14.382171306661448, 0 ], [ -0.007563061036945008, 0, 0.009093117240678296 ] ], [ [ 1.0315708620575608e-10, -0.007563061036945008, -6.933048476064207e-10 ], [ -0.007563061036945008, 0, 0.009093117240678322 ], [ -6.933048474872283e-10, 0.009093117240678322, 0 ] ] ] } },{ "nsites": 6, "MP_id": "mp-626000", "formula": "NaHO", "crystal_system": "monoclinic", "point_group": "2", "space_group": "P2_1", "space_group_number": 4, "input_params": { "structure": "# generated using pymatgen\ndata_NaHO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.39940000\n_cell_length_b 3.39940000\n_cell_length_c 5.93700365\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 106.63592543\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaHO\n_chemical_formula_sum 'Na2 H2 O2'\n_cell_volume 65.73585297\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.16110000 0.75000000 0.82220000 1\n Na Na1 1 0.83890000 0.25000000 0.17780000 1\n H H2 1 0.37921300 0.99996100 0.32530500 1\n H H3 1 0.62078700 0.49996100 0.67469500 1\n O O4 1 0.36740000 0.75000000 0.23480000 1\n O O5 1 0.63260000 0.25000000 0.76520000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 10, 10, 5 ], "pseudopotential_md5": [ "46c0edc0dbb85158a81fb84cd55fe3e3", "0fc3e6344aabf33cd3c7209e54d0eebd", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.3751554797671313, 0, 0.020656998101534832 ], [ 0, 2.439015563257736, 0 ], [ 0.02065699810153454, 0, 2.5001225102320737 ] ], "dte": [ [ [ 0, -0.1719457774906536, 0 ], [ -0.1719457774906536, 0, 0.054025272529989246 ], [ 0, 0.05402527252998933, 0 ] ], [ [ -0.1719457774906536, 0, 0.05402527252998928 ], [ 0, 3.0863776243068544, 0 ], [ 0.05402527252998928, 0, 1.2259441320945839 ] ], [ [ 0, 0.05402527252998936, 0 ], [ 0.054025272529989246, 0, 1.2259441320945843 ], [ 0, 1.2259441320945839, 0 ] ] ] } },{ "nsites": 12, "MP_id": "mp-29966", "formula": "NOF", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_NOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.10990000\n_cell_length_b 4.39100000\n_cell_length_c 10.20200000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NOF\n_chemical_formula_sum 'N4 O4 F4'\n_cell_volume 184.11111632\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n N N0 1 0.65690000 0.00540000 0.60231000 1\n N N1 1 0.15690000 0.49460000 0.39769000 1\n N N2 1 0.34310000 0.50540000 0.89769000 1\n N N3 1 0.84310000 0.99460000 0.10231000 1\n O O4 1 0.89210000 0.96780000 0.64747000 1\n O O5 1 0.39210000 0.53220000 0.35253000 1\n O O6 1 0.10790000 0.46780000 0.85253000 1\n O O7 1 0.60790000 0.03220000 0.14747000 1\n F F8 1 0.53980000 0.36030000 0.62750000 1\n F F9 1 0.03980000 0.13970000 0.37250000 1\n F F10 1 0.46020000 0.86030000 0.87250000 1\n F F11 1 0.96020000 0.63970000 0.12750000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 9, 8, 4 ], "pseudopotential_md5": [ "e138216fe41ba3e27e637b05d9f4fd1d", "6a67bb186574a0a5520a65058db4c223", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 2.027759575627246, 0, 0 ], [ 0, 2.3588087157697153, 0 ], [ 0, 0, 1.7636960629598861 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -0.40493867508976866 ], [ 0, -0.40493867508976866, 0 ] ], [ [ 0, 0, -0.40493867508976866 ], [ 0, 0, 0 ], [ -0.4049386750897687, 0, 0 ] ], [ [ 0, -0.4049386750897687, 0 ], [ -0.4049386750897687, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 12, "MP_id": "mp-2340", "formula": "Na2O2", "crystal_system": "hexagonal", "point_group": "-6m2", "space_group": "P-62m", "space_group_number": 189, "input_params": { "structure": "# generated using pymatgen\ndata_Na2O2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.20700000\n_cell_length_b 6.20700000\n_cell_length_c 4.47100000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2O2\n_chemical_formula_sum 'Na6 O6'\n_cell_volume 149.17594313\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.00000000 0.72400001 0.50000000 1\n Na Na1 1 0.27599999 0.27599999 0.50000000 1\n Na Na2 1 0.72400001 0.00000000 0.50000000 1\n Na Na3 1 0.00000000 0.36600001 0.00000000 1\n Na Na4 1 0.63399999 0.63399999 0.00000000 1\n Na Na5 1 0.36600001 0.00000000 0.00000000 1\n O O6 1 0.66666667 0.33333333 0.33300000 1\n O O7 1 0.66666667 0.33333333 0.66700000 1\n O O8 1 0.33333333 0.66666667 0.66700000 1\n O O9 1 0.33333333 0.66666667 0.33300000 1\n O O10 1 0.00000000 0.00000000 0.83300000 1\n O O11 1 0.00000000 0.00000000 0.16700000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 6, 6, 8 ], "pseudopotential_md5": [ "46c0edc0dbb85158a81fb84cd55fe3e3", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.434923369618145, 7.063325439211473e-12, 6.750065787161482e-29 ], [ 7.063016838060321e-12, 2.4349233696030574, 1.1691456897634955e-28 ], [ -6.750065787046389e-29, 1.1691456897634957e-28, 2.7813785503901847 ] ], "dte": [ [ [ 1.584266051679606e-11, 0.8848629658356829, 0 ], [ 0.8848629658356831, -3.4303115903355774e-12, 0 ], [ 0, 0, 0 ] ], [ [ 0.8848629658356832, -3.430256079184346e-12, 0 ], [ -3.4301450568818836e-12, -0.8848629658385752, 0 ], [ 0, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 16, "MP_id": "mp-29946", "formula": "IO2F", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_IO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.44200000\n_cell_length_b 5.66700000\n_cell_length_c 7.69000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IO2F\n_chemical_formula_sum 'I4 O8 F4'\n_cell_volume 237.15816966\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n I I0 1 0.79471000 0.39990000 0.66435000 1\n I I1 1 0.29471000 0.10010000 0.33565000 1\n I I2 1 0.20529000 0.89990000 0.83565000 1\n I I3 1 0.70529000 0.60010000 0.16435000 1\n O O4 1 0.89540000 0.33580000 0.45020000 1\n O O5 1 0.39540000 0.16420000 0.54980000 1\n O O6 1 0.10460000 0.83580000 0.04980000 1\n O O7 1 0.60460000 0.66420000 0.95020000 1\n O O8 1 0.06310000 0.55370000 0.74310000 1\n O O9 1 0.43690000 0.44630000 0.24310000 1\n O O10 1 0.93690000 0.05370000 0.75690000 1\n O O11 1 0.56310000 0.94630000 0.25690000 1\n F F12 1 0.86590000 0.32210000 0.08460000 1\n F F13 1 0.13410000 0.82210000 0.41540000 1\n F F14 1 0.36590000 0.17790000 0.91540000 1\n F F15 1 0.63410000 0.67790000 0.58460000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 6, 5 ], "pseudopotential_md5": [ "5ef4a49740ca641f136ea9d6dc184ba3", "6a67bb186574a0a5520a65058db4c223", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 3.665801543207154, 0, 0 ], [ 0, 4.499196130527585, 0 ], [ 0, 0, 4.207487349688087 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -8.173966224284548 ], [ 0, -8.173966224284548, 0 ] ], [ [ 0, 0, -8.173966224284548 ], [ 0, 0, 0 ], [ -8.173966224284548, 0, 0 ] ], [ [ 0, -8.173966224284548, 0 ], [ -8.173966224284548, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 14, "MP_id": "mp-12177", "formula": "Te2O5", "crystal_system": "monoclinic", "point_group": "2", "space_group": "P2_1", "space_group_number": 4, "input_params": { "structure": "# generated using pymatgen\ndata_Te2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.36800000\n_cell_length_b 4.69600000\n_cell_length_c 7.95500000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 104.81999996\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te2O5\n_chemical_formula_sum 'Te4 O10'\n_cell_volume 193.85983779\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.14156000 0.11299000 0.38171000 1\n Te Te1 1 0.85844000 0.61299000 0.61829000 1\n Te Te2 1 0.25722000 0.50000000 0.01238000 1\n Te Te3 1 0.74278000 0.00000000 0.98762000 1\n O O4 1 0.87130000 0.96790000 0.50820000 1\n O O5 1 0.12870000 0.46790000 0.49180000 1\n O O6 1 0.66070000 0.82730000 0.77170000 1\n O O7 1 0.33930000 0.32730000 0.22830000 1\n O O8 1 0.83650000 0.20390000 0.20520000 1\n O O9 1 0.16350000 0.70390000 0.79480000 1\n O O10 1 0.96230000 0.27050000 0.90120000 1\n O O11 1 0.03770000 0.77050000 0.09880000 1\n O O12 1 0.46450000 0.26590000 0.90650000 1\n O O13 1 0.53550000 0.76590000 0.09350000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 4 ], "pseudopotential_md5": [ "9bb5366eae1a3c4e0525d0dc9941a6c5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.533455059587946, 0, -0.6457156493040906 ], [ 0, 4.865643600331819, 0 ], [ -0.6457156493040908, 0, 4.9942270379003135 ] ], "dte": [ [ [ 0, -8.741647982965603, 0 ], [ -8.741647982965603, 0, 15.682960516033225 ], [ 0, 15.682960516033221, 0 ] ], [ [ -8.741647982965603, 0, 15.682960516033225 ], [ 0, -15.997116760998948, 0 ], [ 15.682960516033226, 0, -15.944554616888261 ] ], [ [ 0, 15.682960516033225, 0 ], [ 15.682960516033225, 0, -15.944554616888261 ], [ 0, -15.944554616888256, 0 ] ] ] } },{ "nsites": 12, "MP_id": "mp-3288", "formula": "CsNO2", "crystal_system": "trigonal", "point_group": "32", "space_group": "P3_121", "space_group_number": 152, "input_params": { "structure": "# generated using pymatgen\ndata_CsNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.93130000\n_cell_length_b 5.93130000\n_cell_length_c 7.85270000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsNO2\n_chemical_formula_sum 'Cs3 N3 O6'\n_cell_volume 239.24860806\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.00000000 0.69210000 0.66666667 1\n Cs Cs1 1 0.69210000 0.00000000 0.33333333 1\n Cs Cs2 1 0.30790000 0.30790000 0.00000000 1\n N N3 1 0.69340000 0.00000000 0.83333333 1\n N N4 1 0.00000000 0.69340000 0.16666667 1\n N N5 1 0.30660000 0.30660000 0.50000000 1\n O O6 1 0.90940000 0.52370000 0.05566667 1\n O O7 1 0.47630000 0.38570000 0.38900000 1\n O O8 1 0.61430000 0.09060000 0.72233334 1\n O O9 1 0.38570000 0.47630000 0.61100000 1\n O O10 1 0.52370000 0.90940000 0.94433333 1\n O O11 1 0.09060000 0.61430000 0.27766666 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 7, 7, 5 ], "pseudopotential_md5": [ "b11fa3629c17689e64a0be5b0bb44663", "e138216fe41ba3e27e637b05d9f4fd1d", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.4757917029295746, 0, 0 ], [ 0, 2.475791702940132, 1.957584285237026e-27 ], [ 1.1302118140389357e-27, -1.9575842852370256e-27, 2.7465165309238686 ] ], "dte": [ [ [ -0.05590830813958845, -2.0165352626990586e-17, 2.294650507905428e-9 ], [ 0, 0.05590830813998841, -1.987225632660074e-9 ], [ 2.2946505081866014e-9, -1.9872256329035766e-9, 0 ] ], [ [ 0, 0.05590830813998841, -1.987225632660074e-9 ], [ 0.05590830813998841, 0, 0 ], [ -1.9872256329035766e-9, 0, 0 ] ], [ [ 2.294650507905428e-9, -1.9872256326600728e-9, 0 ], [ -1.9872256326600728e-9, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 14, "MP_id": "mp-38487", "formula": "Li7BiO6", "crystal_system": "triclinic", "point_group": "1", "space_group": "P1", "space_group_number": 1, "input_params": { "structure": "# generated using pymatgen\ndata_Li7BiO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.44268663\n_cell_length_b 5.44268700\n_cell_length_c 5.44268710\n_cell_angle_alpha 63.91460817\n_cell_angle_beta 63.27439160\n_cell_angle_gamma 60.58000378\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li7BiO6\n_chemical_formula_sum 'Li7 Bi1 O6'\n_cell_volume 120.37057889\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.21300000 0.93000000 0.36800000 1\n Li Li1 1 0.84100000 0.53600000 0.36500000 1\n Li Li2 1 0.67000000 0.64100000 0.03200000 1\n Li Li3 1 0.33000000 0.35900000 0.96800000 1\n Li Li4 1 0.15900000 0.46400000 0.63500000 1\n Li Li5 1 0.78700000 0.07000000 0.63200000 1\n Li Li6 1 0.55500000 0.19000000 0.37800000 1\n Bi Bi7 1 0.00000000 0.00000000 0.00000000 1\n O O8 1 0.59500000 0.91500000 0.23700000 1\n O O9 1 0.09300000 0.77000000 0.75100000 1\n O O10 1 0.76200000 0.39300000 0.75600000 1\n O O11 1 0.23800000 0.60700000 0.24400000 1\n O O12 1 0.90700000 0.23000000 0.24900000 1\n O O13 1 0.40500000 0.08500000 0.76300000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 6, 6 ], "pseudopotential_md5": [ "95920038c34b571d4602d3c8edc376fd", "5205ca6ceb0b9f71438cc255d5469edc", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.7192928571111956, -0.009868257801299537, 0.0040196359204478045 ], [ -0.009868257801299206, 3.6486935629072526, -0.0757987437927606 ], [ 0.004019635920447628, -0.0757987437927603, 3.584416505109306 ] ], "dte": [ [ [ 0.2078899270035835, 0.5227144948110812, 0.9426894567387717 ], [ 0.5227144948110816, 0.04807623564306962, -0.053955346699634 ], [ 0.9426894567387722, -0.053955346699634, -0.07552158911557162 ] ], [ [ 0.5227144948110816, 0.04807623564306962, -0.053955346699633915 ], [ 0.0480762356430697, 0.5864486555904562, 0.2641508948067907 ], [ -0.05395534669963384, 0.2641508948067905, 1.1581198760199753 ] ], [ [ 0.9426894567387722, -0.053955346699633915, -0.07552158911557133 ], [ -0.05395534669963384, 0.2641508948067906, 1.158119876019976 ], [ -0.07552158911557101, 1.158119876019976, 0.9138457022577313 ] ] ] } },{ "nsites": 16, "MP_id": "mp-23317", "formula": "AsBr3", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_AsBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34000000\n_cell_length_b 10.24400000\n_cell_length_c 12.14800000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsBr3\n_chemical_formula_sum 'As4 Br12'\n_cell_volume 540.08744608\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.50000000 0.31000000 0.28500000 1\n As As1 1 0.00000000 0.19000000 0.71500000 1\n As As2 1 0.50000000 0.81000000 0.21500000 1\n As As3 1 0.00000000 0.69000000 0.78500000 1\n Br Br4 1 0.75000000 0.14000000 0.38000000 1\n Br Br5 1 0.25000000 0.36000000 0.62000000 1\n Br Br6 1 0.25000000 0.64000000 0.12000000 1\n Br Br7 1 0.75000000 0.86000000 0.88000000 1\n Br Br8 1 0.75000000 0.49000000 0.36000000 1\n Br Br9 1 0.25000000 0.01000000 0.64000000 1\n Br Br10 1 0.25000000 0.99000000 0.14000000 1\n Br Br11 1 0.75000000 0.51000000 0.86000000 1\n Br Br12 1 0.75000000 0.30000000 0.11500000 1\n Br Br13 1 0.25000000 0.20000000 0.88500000 1\n Br Br14 1 0.25000000 0.80000000 0.38500000 1\n Br Br15 1 0.75000000 0.70000000 0.61500000 1\n", "ecut": 22, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 11, 5, 4 ], "pseudopotential_md5": [ "b7c975bd6799af77a50e149053ff0ea6", "c1306e023d87d9d7963c7c888fe85e5e" ] }, "dte_output": { "eps_inf": [ [ 3.408975773584914, 0, 0 ], [ 0, 3.982684923076478, 0 ], [ 0, 0, 4.000025185367208 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 0.4846549385211049 ], [ 0, 0.48465493852110453, 0 ] ], [ [ 0, 0, 0.48465493852110453 ], [ 0, 0, 0 ], [ 0.48465493852110453, 0, 0 ] ], [ [ 0, 0.48465493852110453, 0 ], [ 0.48465493852110453, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 12, "MP_id": "mp-14175", "formula": "K3NbO8", "crystal_system": "tetragonal", "point_group": "-42m", "space_group": "I-42m", "space_group_number": 121, "input_params": { "structure": "# generated using pymatgen\ndata_K3NbO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.21092988\n_cell_length_b 6.21092988\n_cell_length_c 6.21092988\n_cell_angle_alpha 101.25411010\n_cell_angle_beta 113.72953058\n_cell_angle_gamma 113.72953058\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K3NbO8\n_chemical_formula_sum 'K3 Nb1 O8'\n_cell_volume 181.65015387\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.50000000 0.75000000 0.25000000 1\n K K1 1 0.50000000 0.25000000 0.75000000 1\n K K2 1 0.00000000 0.50000000 0.50000000 1\n Nb Nb3 1 0.00000000 0.00000000 0.00000000 1\n O O4 1 0.00000000 0.16300000 0.72500000 1\n O O5 1 0.56200000 0.83700000 0.83700000 1\n O O6 1 0.43800000 0.27500000 0.27500000 1\n O O7 1 0.00000000 0.72500000 0.16300000 1\n O O8 1 0.00000000 0.65800000 0.94200000 1\n O O9 1 0.28400000 0.34200000 0.34200000 1\n O O10 1 0.71600000 0.05800000 0.05800000 1\n O O11 1 0.00000000 0.94200000 0.65800000 1\n", "ecut": 44, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "25c7cdfeba6cdcb245218a1c435aa626", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.013963602269266, 3.3584246528085223e-17, 6.62803145630605e-16 ], [ 6.661338147750939e-16, 3.013963602269265, 6.661338147750939e-16 ], [ 4.440892098500626e-16, 4.440892098500626e-16, 2.890847005708308 ] ], "dte": [ [ [ -2.3878954202410065e-10, 1.1315015865388824e-10, -1.4494248651224043e-11 ], [ 1.1315015865388824e-10, 1.2489407402391423e-11, -3.710604448394093 ], [ -1.449467360280875e-11, -3.710604448394093, 1.9758504157452573e-10 ] ], [ [ 1.1315001307228305e-10, 1.2489327074571206e-11, -3.710604448394093 ], [ 1.2489327074571206e-11, -1.3812893635420908e-10, -1.4494321821524361e-11 ], [ -3.710604448394093, -1.4494534297316712e-11, 1.5239433154467313e-10 ] ], [ [ -1.4494460252766122e-11, -3.710604448394093, 1.975846389227111e-10 ], [ -3.710604448394093, -1.4494334361766403e-11, 1.5239426705914113e-10 ], [ 1.9758421397112635e-10, 1.523938421075564e-10, 3.732376074579661e-10 ] ] ] } },{ "nsites": 12, "MP_id": "mp-561942", "formula": "Cs3TaO8", "crystal_system": "tetragonal", "point_group": "-42m", "space_group": "I-42m", "space_group_number": 121, "input_params": { "structure": "# generated using pymatgen\ndata_Cs3TaO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.67438001\n_cell_length_b 6.67438001\n_cell_length_c 6.67438001\n_cell_angle_alpha 102.66833676\n_cell_angle_beta 112.97605939\n_cell_angle_gamma 112.97605939\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs3TaO8\n_chemical_formula_sum 'Cs3 Ta1 O8'\n_cell_volume 226.50146004\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.00000000 0.50000000 0.50000000 1\n Cs Cs1 1 0.50000000 0.75000000 0.25000000 1\n Cs Cs2 1 0.50000000 0.25000000 0.75000000 1\n O O3 1 0.00000000 0.94200000 0.68000000 1\n O O4 1 0.41600000 0.26900000 0.26900000 1\n O O5 1 0.26200000 0.32000000 0.32000000 1\n O O6 1 0.00000000 0.68000000 0.94200000 1\n O O7 1 0.73800000 0.05800000 0.05800000 1\n O O8 1 0.58400000 0.85300000 0.85300000 1\n O O9 1 0.00000000 0.73100000 0.14700000 1\n O O10 1 0.00000000 0.14700000 0.73100000 1\n Ta Ta11 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 44, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "b11fa3629c17689e64a0be5b0bb44663", "6a67bb186574a0a5520a65058db4c223", "61ae21bc5ac1cb7e98efd27bc088f0ac" ] }, "dte_output": { "eps_inf": [ [ 3.1870147835531975, -4.440892098500626e-16, -4.440892098500626e-16 ], [ -2.220446049250313e-16, 3.187014783553198, 4.440892098500626e-16 ], [ 0, 0, 3.0836481538881797 ] ], "dte": [ [ [ -6.689485912084108e-11, 4.586961314796718e-11, 2.8114936614259347e-11 ], [ 4.587046515705291e-11, -2.4844946067858567e-11, -2.538763494877173 ], [ 2.8114936614259347e-11, -2.538763494877172, 8.892320737291126e-11 ] ], [ [ 4.5870091450311736e-11, -2.484475534144459e-11, -2.538763494877172 ], [ -2.4845607350530316e-11, 3.820178397329199e-12, 2.8114820830783738e-11 ], [ -2.538763494877173, 2.8115161634418026e-11, 5.873817012634593e-11 ] ], [ [ 2.8115119749780708e-11, -2.538763494877173, 8.89236770712604e-11 ], [ -2.538763494877173, 2.8114906037599203e-11, 5.873868594080016e-11 ], [ 8.892299546399183e-11, 5.873902674443446e-11, 9.693599871039735e-11 ] ] ] } },{ "nsites": 12, "MP_id": "mp-752580", "formula": "RbNO2", "crystal_system": "trigonal", "point_group": "32", "space_group": "P3_121", "space_group_number": 152, "input_params": { "structure": "# generated using pymatgen\ndata_RbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.77438433\n_cell_length_b 5.77438433\n_cell_length_c 7.64306000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbNO2\n_chemical_formula_sum 'Rb3 N3 O6'\n_cell_volume 220.70352678\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.00000000 0.70206000 0.66666667 1\n Rb Rb1 1 0.29794000 0.29794000 0.00000000 1\n Rb Rb2 1 0.70206000 0.00000000 0.33333333 1\n N N3 1 0.00000000 0.68468900 0.16666667 1\n N N4 1 0.31531100 0.31531100 0.50000000 1\n N N5 1 0.68468900 0.00000000 0.83333333 1\n O O6 1 0.11998300 0.62646300 0.28312700 1\n O O7 1 0.50648000 0.88001700 0.94979367 1\n O O8 1 0.37353700 0.49352000 0.61646033 1\n O O9 1 0.49352000 0.37353700 0.38353967 1\n O O10 1 0.62646300 0.11998300 0.71687300 1\n O O11 1 0.88001700 0.50648000 0.05020633 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 7, 7, 5 ], "pseudopotential_md5": [ "a21faa11481294a715e109d32908b245", "e138216fe41ba3e27e637b05d9f4fd1d", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.332514201956639, 0, 0 ], [ 0, 2.3325142019749667, 0 ], [ 0, 0, 2.5456999805105527 ] ], "dte": [ [ [ -0.5020819203471101, 0, 3.851027262183063e-9 ], [ 0, 0.5020819203540159, -3.335087439739904e-9 ], [ 3.851027261156302e-9, -3.3350874388507025e-9, 0 ] ], [ [ 0, 0.5020819203540159, -3.335087439739904e-9 ], [ 0.5020819203540161, 0, 0 ], [ -3.3350874388507025e-9, 0, 0 ] ], [ [ 3.851027262183062e-9, -3.335087439739904e-9, 0 ], [ -3.335087439739904e-9, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 12, "MP_id": "mp-21521", "formula": "Cs2PbO3", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Cmc2_1", "space_group_number": 36, "input_params": { "structure": "# generated using pymatgen\ndata_Cs2PbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.04800000\n_cell_length_b 6.88576519\n_cell_length_c 6.88576519\n_cell_angle_alpha 69.43188160\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2PbO3\n_chemical_formula_sum 'Cs4 Pb2 O6'\n_cell_volume 268.47906611\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.75000000 0.51720000 0.80880000 1\n Cs Cs1 1 0.25000000 0.80880000 0.51720000 1\n Cs Cs2 1 0.25000000 0.48280000 0.19120000 1\n Cs Cs3 1 0.75000000 0.19120000 0.48280000 1\n O O4 1 0.33300000 0.34600000 0.65400000 1\n O O5 1 0.83300000 0.65400000 0.34600000 1\n O O6 1 0.00000000 0.12500000 0.12500000 1\n O O7 1 0.50000000 0.87500000 0.87500000 1\n O O8 1 0.00000000 0.87500000 0.87500000 1\n O O9 1 0.50000000 0.12500000 0.12500000 1\n Pb Pb10 1 0.25000000 0.08880000 0.91120000 1\n Pb Pb11 1 0.75000000 0.91120000 0.08880000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 6, 6 ], "pseudopotential_md5": [ "b11fa3629c17689e64a0be5b0bb44663", "6a67bb186574a0a5520a65058db4c223", "f3e4d22595fe0a0fe89ff4a376f9cf5c" ] }, "dte_output": { "eps_inf": [ [ 3.792088909551279, 0, -1.3879039840936557e-28 ], [ 0, 3.987134264284312, -9.616016736059154e-29 ], [ -1.3879039840936553e-28, -9.616016736059153e-29, 4.542499976544594 ] ], "dte": [ [ [ 0, 0, 10.176872540416976 ], [ 0, 0, 0 ], [ 10.176872540416975, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -6.042529285795328 ], [ 0, -6.042529285795326, 0 ] ], [ [ 10.176872540416975, 0, 0 ], [ 0, -6.042529285795326, 0 ], [ 0, 0, 4.300167605557135 ] ] ] } },{ "nsites": 14, "MP_id": "mp-6800", "formula": "KLiSO4", "crystal_system": "trigonal", "point_group": "3m", "space_group": "P31c", "space_group_number": 159, "input_params": { "structure": "# generated using pymatgen\ndata_KLiSO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.11700000\n_cell_length_b 5.11700000\n_cell_length_c 8.63800000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KLiSO4\n_chemical_formula_sum 'K2 Li2 S2 O8'\n_cell_volume 195.87304069\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.00000000 0.00000000 0.18310000 1\n K K1 1 0.00000000 0.00000000 0.68310000 1\n Li Li2 1 0.33333333 0.66666667 0.51130000 1\n Li Li3 1 0.66666667 0.33333333 0.01130000 1\n S S4 1 0.33333333 0.66666667 0.88630000 1\n S S5 1 0.66666667 0.33333333 0.38630000 1\n O O6 1 0.94950000 0.35670000 0.42460000 1\n O O7 1 0.59280001 0.64330000 0.92460000 1\n O O8 1 0.64330000 0.59280001 0.42460000 1\n O O9 1 0.40719999 0.05050000 0.42460000 1\n O O10 1 0.33333333 0.66666667 0.73000000 1\n O O11 1 0.66666667 0.33333333 0.23000000 1\n O O12 1 0.35670000 0.94950000 0.92460000 1\n O O13 1 0.05050000 0.40719999 0.92460000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 7, 7, 4 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "95920038c34b571d4602d3c8edc376fd", "d04d977d2ded0820968bcc89f46eb36a", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.2178001185947096, 0, 0 ], [ 0, 2.217800118600963, 0 ], [ 0, 0, 2.152599909302527 ] ], "dte": [ [ [ -1.0915516180308776e-16, -0.5942130246809983, 0.3071446189652965 ], [ -0.5942130246809983, 1.0915516180290094e-16, 5.876654975354084e-12 ], [ 0.3071446189652965, 5.876654171060418e-12, 0 ] ], [ [ -0.5942130246809983, 1.0915516180290094e-16, 5.8766657821762654e-12 ], [ 1.0915516180290094e-16, 0.5942130246779472, 0.30714461897050527 ], [ 5.8766657821762654e-12, 0.3071446189705052, 0 ] ], [ [ 0.3071446189652965, 5.876654171060418e-12, 0 ], [ 5.8766266160117725e-12, 0.30714461897050527, 0 ], [ 0, 0, -1.0310974861157114 ] ] ] } },{ "nsites": 12, "MP_id": "mp-9062", "formula": "RbS", "crystal_system": "hexagonal", "point_group": "-6m2", "space_group": "P-62m", "space_group_number": 189, "input_params": { "structure": "# generated using pymatgen\ndata_RbS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.87000000\n_cell_length_b 8.87000000\n_cell_length_c 6.07100000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbS\n_chemical_formula_sum 'Rb6 S6'\n_cell_volume 413.65483426\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.00000000 0.32800000 0.50000000 1\n Rb Rb1 1 0.67199999 0.67199999 0.50000000 1\n Rb Rb2 1 0.32800001 0.00000000 0.50000000 1\n Rb Rb3 1 0.00000000 0.62200000 0.00000000 1\n Rb Rb4 1 0.37800000 0.37800000 0.00000000 1\n Rb Rb5 1 0.62200000 0.00000000 0.00000000 1\n S S6 1 0.66666667 0.33333333 0.32600000 1\n S S7 1 0.66666667 0.33333333 0.67400000 1\n S S8 1 0.33333333 0.66666667 0.67400000 1\n S S9 1 0.33333333 0.66666667 0.32600000 1\n S S10 1 0.00000000 0.00000000 0.82600000 1\n S S11 1 0.00000000 0.00000000 0.17400000 1\n", "ecut": 27, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 6, 6, 8 ], "pseudopotential_md5": [ "a21faa11481294a715e109d32908b245", "d04d977d2ded0820968bcc89f46eb36a" ] }, "dte_output": { "eps_inf": [ [ 3.0515421270582443, -7.066155703898264e-12, 2.9522025323792602e-30 ], [ -7.066569551739121e-12, 3.0515421270780725, 5.113364780369596e-30 ], [ -2.9522025324144836e-30, 5.113364780369596e-30, 3.6491543880786157 ] ], "dte": [ [ [ -1.3069378912433649e-11, 0.9317399311020609, 0 ], [ 0.9317399311020613, 2.061961712485072e-12, 0 ], [ 0, 0, 0 ] ], [ [ 0.9317399311020613, 2.061961712485072e-12, 0 ], [ 2.0614621121239907e-12, -0.9317399311010048, 0 ], [ 0, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 12, "MP_id": "mp-4690", "formula": "K3TaO8", "crystal_system": "tetragonal", "point_group": "-42m", "space_group": "I-42m", "space_group_number": 121, "input_params": { "structure": "# generated using pymatgen\ndata_K3TaO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.22840922\n_cell_length_b 6.22840922\n_cell_length_c 6.22840922\n_cell_angle_alpha 100.93454500\n_cell_angle_beta 113.90092035\n_cell_angle_gamma 113.90092035\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K3TaO8\n_chemical_formula_sum 'K3 Ta1 O8'\n_cell_volume 182.96818603\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.50000000 0.75000000 0.25000000 1\n K K1 1 0.50000000 0.25000000 0.75000000 1\n K K2 1 0.00000000 0.50000000 0.50000000 1\n O O3 1 0.00000000 0.67250000 0.95270000 1\n O O4 1 0.28020000 0.32750000 0.32750000 1\n O O5 1 0.71980000 0.04730000 0.04730000 1\n O O6 1 0.00000000 0.95270000 0.67250000 1\n O O7 1 0.00000000 0.76900000 0.19500000 1\n O O8 1 0.42600000 0.23100000 0.23100000 1\n O O9 1 0.57400000 0.80500000 0.80500000 1\n O O10 1 0.00000000 0.19500000 0.76900000 1\n Ta Ta11 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 44, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 4, 4, 4 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "6a67bb186574a0a5520a65058db4c223", "61ae21bc5ac1cb7e98efd27bc088f0ac" ] }, "dte_output": { "eps_inf": [ [ 2.728320762538629, 0, 0 ], [ 2.220446049250313e-16, 2.7283207625386297, 6.661338147750939e-16 ], [ -2.220446049250313e-16, 6.661338147750939e-16, 2.795344862476272 ] ], "dte": [ [ [ 2.1953552603739256e-10, -1.8513411567257938e-10, -1.7592695102809362e-10 ], [ -1.851341024885045e-10, 1.5073265559219072e-10, 0.2759873989199323 ], [ -1.759268719236441e-10, 0.2759873989199323, -4.0470383796909215e-10 ] ], [ [ -1.851340874475658e-10, 1.507326716565413e-10, 0.2759873989199323 ], [ 1.5073265847246636e-10, -1.1633120353346022e-10, -1.759269734820034e-10 ], [ 0.2759873989199323, -1.7592690727680005e-10, -2.5219484949004086e-10 ] ], [ [ -1.7592696157865738e-10, 0.2759873989199323, -4.047038484834035e-10 ], [ 0.2759873989199323, -1.7592693799841074e-10, -2.521948795940718e-10 ], [ -4.047038484834035e-10, -2.521948689460864e-10, -3.490434564442638e-10 ] ] ] } },{ "nsites": 20, "MP_id": "mp-8673", "formula": "Li2SnTeO6", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pnn2", "space_group_number": 34, "input_params": { "structure": "# generated using pymatgen\ndata_Li2SnTeO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.92700000\n_cell_length_b 5.19200000\n_cell_length_c 8.51300000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2SnTeO6\n_chemical_formula_sum 'Li4 Sn2 Te2 O12'\n_cell_volume 217.77091679\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.00000000 0.00000000 0.27400000 1\n Li Li1 1 0.50000000 0.50000000 0.77400000 1\n Li Li2 1 0.50000000 0.00000000 0.22000000 1\n Li Li3 1 0.00000000 0.50000000 0.72000000 1\n Sn Sn4 1 0.50000000 0.00000000 0.59730000 1\n Sn Sn5 1 0.00000000 0.50000000 0.09730000 1\n Te Te6 1 0.00000000 0.00000000 0.89860000 1\n Te Te7 1 0.50000000 0.50000000 0.39860000 1\n O O8 1 0.79200000 0.83600000 0.07200000 1\n O O9 1 0.70800000 0.33600000 0.57200000 1\n O O10 1 0.29200000 0.66400000 0.57200000 1\n O O11 1 0.75200000 0.32000000 0.24700000 1\n O O12 1 0.74800000 0.82000000 0.74700000 1\n O O13 1 0.25200000 0.18000000 0.74700000 1\n O O14 1 0.79200000 0.33700000 0.92100000 1\n O O15 1 0.24800000 0.68000000 0.24700000 1\n O O16 1 0.29200000 0.16300000 0.42100000 1\n O O17 1 0.20800000 0.66300000 0.92100000 1\n O O18 1 0.70800000 0.83700000 0.42100000 1\n O O19 1 0.20800000 0.16400000 0.07200000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 6, 4 ], "pseudopotential_md5": [ "95920038c34b571d4602d3c8edc376fd", "f84a115f23f9b72bbf9f1e82f94244d9", "9bb5366eae1a3c4e0525d0dc9941a6c5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.9226889924049257, 0, 0 ], [ 0, 4.646229409385548, 0 ], [ 0, 0, 4.532423820903866 ] ], "dte": [ [ [ 0, 0, -9.738950810440421 ], [ 0, 0, 0 ], [ -9.738950810440421, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -0.27659400863454786 ], [ 0, -0.27659400863454797, 0 ] ], [ [ -9.738950810440421, 0, 0 ], [ 0, -0.27659400863454797, 0 ], [ 0, 0, -2.870690144219098 ] ] ] } },{ "nsites": 16, "MP_id": "mp-23280", "formula": "AsCl3", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_AsCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28900000\n_cell_length_b 9.46600000\n_cell_length_c 11.33500000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsCl3\n_chemical_formula_sum 'As4 Cl12'\n_cell_volume 460.19730479\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.01090000 0.69900000 0.78790000 1\n As As1 1 0.51090000 0.80100000 0.21210000 1\n As As2 1 0.98910000 0.19900000 0.71210000 1\n As As3 1 0.48910000 0.30100000 0.28790000 1\n Cl Cl4 1 0.25100000 0.52180000 0.86760000 1\n Cl Cl5 1 0.75100000 0.97820000 0.13240000 1\n Cl Cl6 1 0.74900000 0.02180000 0.63240000 1\n Cl Cl7 1 0.24900000 0.47820000 0.36760000 1\n Cl Cl8 1 0.23210000 0.29660000 0.12360000 1\n Cl Cl9 1 0.73210000 0.20340000 0.87640000 1\n Cl Cl10 1 0.76790000 0.79660000 0.37640000 1\n Cl Cl11 1 0.26790000 0.70340000 0.62360000 1\n Cl Cl12 1 0.23800000 0.13470000 0.37920000 1\n Cl Cl13 1 0.73800000 0.36530000 0.62080000 1\n Cl Cl14 1 0.76200000 0.63470000 0.12080000 1\n Cl Cl15 1 0.26200000 0.86530000 0.87920000 1\n", "ecut": 28, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 10, 5, 4 ], "pseudopotential_md5": [ "b7c975bd6799af77a50e149053ff0ea6", "4639aca3c71f2d7b4f16ff36478bfd25" ] }, "dte_output": { "eps_inf": [ [ 2.9020815500564914, 0, 0 ], [ 0, 3.2341247310357897, 0 ], [ 0, 0, 3.1880380403944435 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 0.12367686357103398 ], [ 0, 0.12367686357103398, 0 ] ], [ [ 0, 0, 0.123676863571034 ], [ 0, 0, 0 ], [ 0.12367686357103395, 0, 0 ] ], [ [ 0, 0.12367686357103398, 0 ], [ 0.12367686357103398, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 20, "MP_id": "mp-561664", "formula": "TeF4", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_TeF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.36000000\n_cell_length_b 6.22000000\n_cell_length_c 9.64000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TeF4\n_chemical_formula_sum 'Te4 F16'\n_cell_volume 321.38988800\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.15270000 0.99530000 0.62400000 1\n Te Te1 1 0.34730000 0.00470000 0.12400000 1\n Te Te2 1 0.65270000 0.50470000 0.37600000 1\n Te Te3 1 0.84730000 0.49530000 0.87600000 1\n F F4 1 0.69690000 0.24680000 0.94750000 1\n F F5 1 0.06810000 0.85510000 0.04510000 1\n F F6 1 0.56810000 0.64490000 0.95490000 1\n F F7 1 0.44380000 0.71110000 0.25200000 1\n F F8 1 0.15620000 0.03290000 0.27620000 1\n F F9 1 0.34380000 0.96710000 0.77620000 1\n F F10 1 0.65620000 0.46710000 0.72380000 1\n F F11 1 0.43190000 0.14490000 0.54510000 1\n F F12 1 0.05620000 0.28890000 0.75200000 1\n F F13 1 0.84380000 0.53290000 0.22380000 1\n F F14 1 0.93190000 0.35510000 0.45490000 1\n F F15 1 0.30310000 0.74680000 0.55250000 1\n F F16 1 0.55620000 0.21110000 0.24800000 1\n F F17 1 0.80310000 0.75320000 0.44750000 1\n F F18 1 0.94380000 0.78890000 0.74800000 1\n F F19 1 0.19690000 0.25320000 0.05250000 1\n", "ecut": 40, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 6, 4 ], "pseudopotential_md5": [ "9bb5366eae1a3c4e0525d0dc9941a6c5", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 2.3865974065371853, 0, 0 ], [ 0, 2.9018661539153046, 0 ], [ 0, 0, 2.6252762174819537 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -1.0169790283395577 ], [ 0, -1.0169790283395577, 0 ] ], [ [ 0, 0, -1.0169790283395577 ], [ 0, 0, 0 ], [ -1.0169790283395579, 0, 0 ] ], [ [ 0, -1.0169790283395579, 0 ], [ -1.0169790283395577, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 20, "MP_id": "mp-556422", "formula": "NbCl3O", "crystal_system": "tetragonal", "point_group": "-42m", "space_group": "P-42_1m", "space_group_number": 113, "input_params": { "structure": "# generated using pymatgen\ndata_NbCl3O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.89590000\n_cell_length_b 10.89590000\n_cell_length_c 3.94790000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbCl3O\n_chemical_formula_sum 'Nb4 Cl12 O4'\n_cell_volume 468.69720206\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.87306000 0.62694000 0.69253000 1\n Nb Nb1 1 0.62694000 0.12694000 0.30747000 1\n Nb Nb2 1 0.12694000 0.37306000 0.69253000 1\n Nb Nb3 1 0.37306000 0.87306000 0.30747000 1\n Cl Cl4 1 0.39585000 0.10415000 0.23500000 1\n Cl Cl5 1 0.89480000 0.83329000 0.75430000 1\n Cl Cl6 1 0.10520000 0.16671000 0.75430000 1\n Cl Cl7 1 0.89585000 0.39585000 0.76500000 1\n Cl Cl8 1 0.60415000 0.89585000 0.23500000 1\n Cl Cl9 1 0.66671000 0.60520000 0.75430000 1\n Cl Cl10 1 0.33329000 0.39480000 0.75430000 1\n Cl Cl11 1 0.16671000 0.89480000 0.24570000 1\n Cl Cl12 1 0.10415000 0.60415000 0.76500000 1\n Cl Cl13 1 0.39480000 0.66671000 0.24570000 1\n Cl Cl14 1 0.60520000 0.33329000 0.24570000 1\n Cl Cl15 1 0.83329000 0.10520000 0.24570000 1\n O O16 1 0.61650000 0.11650000 0.75100000 1\n O O17 1 0.88350000 0.61650000 0.24900000 1\n O O18 1 0.11650000 0.38350000 0.24900000 1\n O O19 1 0.38350000 0.88350000 0.75100000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 4, 4, 10 ], "pseudopotential_md5": [ "25c7cdfeba6cdcb245218a1c435aa626", "4639aca3c71f2d7b4f16ff36478bfd25", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.8563418031032994, 0, 0 ], [ 0, 3.8563418031032994, 0 ], [ 0, 0, 3.9982924528043604 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -0.4762222400766526 ], [ 0, -0.4762222400766526, 0 ] ], [ [ 0, 0, -0.4762222400766526 ], [ 0, 0, 0 ], [ -0.4762222400766526, 0, 0 ] ], [ [ 0, -0.4762222400766526, 0 ], [ -0.4762222400766526, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 12, "MP_id": "mp-998917", "formula": "K2O2", "crystal_system": "hexagonal", "point_group": "-6m2", "space_group": "P-62m", "space_group_number": 189, "input_params": { "structure": "# generated using pymatgen\ndata_K2O2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.27944399\n_cell_length_b 6.27944399\n_cell_length_c 4.50693700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2O2\n_chemical_formula_sum 'K6 O6'\n_cell_volume 153.90562789\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.00000000 0.69980100 0.50000000 1\n K K1 1 0.30019900 0.30019900 0.50000000 1\n K K2 1 0.69980100 0.00000000 0.50000000 1\n K K3 1 0.00000000 0.36555600 0.00000000 1\n K K4 1 0.63444400 0.63444400 0.00000000 1\n K K5 1 0.36555600 0.00000000 0.00000000 1\n O O6 1 0.66666667 0.33333333 0.32758600 1\n O O7 1 0.66666667 0.33333333 0.67241400 1\n O O8 1 0.33333333 0.66666667 0.67241400 1\n O O9 1 0.33333333 0.66666667 0.32758600 1\n O O10 1 0.00000000 0.00000000 0.82945600 1\n O O11 1 0.00000000 0.00000000 0.17054400 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 6, 6, 8 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.855565217905367, -3.018784120484992e-16, 4.170120237813946e-30 ], [ -2.220446049250313e-16, 2.8555652179123383, 7.22286012557853e-30 ], [ -4.1701202378139445e-30, 7.222860125578531e-30, 3.283658690702624 ] ], "dte": [ [ [ 3.1442209946774824e-13, -0.12887840078651053, 0 ], [ -0.12887840078651053, 1.0487444246365385e-13, 0 ], [ 0, 0, 0 ] ], [ [ -0.12887840078651053, 1.0487444246365385e-13, 0 ], [ 1.0486750356974994e-13, 0.1288784007867526, 0 ], [ 0, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 12, "MP_id": "mp-9063", "formula": "RbSe", "crystal_system": "hexagonal", "point_group": "-6m2", "space_group": "P-62m", "space_group_number": 189, "input_params": { "structure": "# generated using pymatgen\ndata_RbSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.30500000\n_cell_length_b 9.30500000\n_cell_length_c 6.20200000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbSe\n_chemical_formula_sum 'Rb6 Se6'\n_cell_volume 465.04518106\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.00000000 0.28500000 0.50000000 1\n Rb Rb1 1 0.71500000 0.71500000 0.50000000 1\n Rb Rb2 1 0.28500000 0.00000000 0.50000000 1\n Rb Rb3 1 0.00000000 0.66500001 0.00000000 1\n Rb Rb4 1 0.33499999 0.33499999 0.00000000 1\n Rb Rb5 1 0.66500001 0.00000000 0.00000000 1\n Se Se6 1 0.66666667 0.33333333 0.30100000 1\n Se Se7 1 0.66666667 0.33333333 0.69900000 1\n Se Se8 1 0.33333333 0.66666667 0.69900000 1\n Se Se9 1 0.33333333 0.66666667 0.30100000 1\n Se Se10 1 0.00000000 0.00000000 0.80100000 1\n Se Se11 1 0.00000000 0.00000000 0.19900000 1\n", "ecut": 43, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 6, 6, 8 ], "pseudopotential_md5": [ "a21faa11481294a715e109d32908b245", "fa0729850e676065240795e36d739da6" ] }, "dte_output": { "eps_inf": [ [ 3.297844033897457, 0, 4.502703744336666e-29 ], [ 0, 3.2978440338867965, 7.798911656603634e-29 ], [ -6.754055616504998e-29, 2.729619079811272e-28, 4.614030018500538 ] ], "dte": [ [ [ 4.029998557086856e-12, 1.33712758696193, 0 ], [ 1.33712758696193, 1.3425927036792018e-12, 0 ], [ 0, 0, 0 ] ], [ [ 1.3371275869619297, 1.3428147482841268e-12, 0 ], [ 1.3428147482841268e-12, -1.337127586958828, 0 ], [ 0, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 12, "MP_id": "mp-1287", "formula": "KS", "crystal_system": "hexagonal", "point_group": "-6m2", "space_group": "P-62m", "space_group_number": 189, "input_params": { "structure": "# generated using pymatgen\ndata_KS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.49000000\n_cell_length_b 8.49000000\n_cell_length_c 5.84000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KS\n_chemical_formula_sum 'K6 S6'\n_cell_volume 364.55147468\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.00000000 0.63000001 0.50000000 1\n K K1 1 0.36999999 0.36999999 0.50000000 1\n K K2 1 0.63000001 0.00000000 0.50000000 1\n K K3 1 0.00000000 0.30000001 0.00000000 1\n K K4 1 0.69999999 0.69999999 0.00000000 1\n K K5 1 0.30000001 0.00000000 0.00000000 1\n S S6 1 0.66666667 0.33333333 0.18000000 1\n S S7 1 0.66666667 0.33333333 0.82000000 1\n S S8 1 0.33333333 0.66666667 0.82000000 1\n S S9 1 0.33333333 0.66666667 0.18000000 1\n S S10 1 0.00000000 0.00000000 0.68000000 1\n S S11 1 0.00000000 0.00000000 0.32000000 1\n", "ecut": 36, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 6, 6, 8 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "d04d977d2ded0820968bcc89f46eb36a" ] }, "dte_output": { "eps_inf": [ [ 2.9890923088849912, 7.158318258895987e-12, -3.084338805423906e-30 ], [ 7.158051928968234e-12, 2.9890923088852848, -5.342231518717597e-30 ], [ 3.0843388053854545e-30, -5.342231518717597e-30, 3.7914515895479757 ] ], "dte": [ [ [ 1.6459611451580258e-12, 0.20571779152294026, 0 ], [ 0.2057177915229403, -9.320599847484345e-13, 0 ], [ 0, 0, 0 ] ], [ [ 0.20571779152294029, -9.319905958093955e-13, 0 ], [ -9.320461069606267e-13, -0.20571779152423775, 0 ], [ 0, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 16, "MP_id": "mp-27988", "formula": "IF7", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Aea2", "space_group_number": 41, "input_params": { "structure": "# generated using pymatgen\ndata_IF7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.39389701\n_cell_length_b 5.39389701\n_cell_length_c 8.74000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 110.61641103\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IF7\n_chemical_formula_sum 'I2 F14'\n_cell_volume 237.99806599\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n F F0 1 0.41210000 0.64990000 0.33050000 1\n F F1 1 0.64990000 0.41210000 0.66950000 1\n F F2 1 0.27770000 0.27770000 0.00000000 1\n F F3 1 0.77770000 0.77770000 0.50000000 1\n F F4 1 0.66650000 0.86130000 0.91380000 1\n F F5 1 0.86130000 0.66650000 0.08620000 1\n F F6 1 0.16650000 0.36130000 0.58620000 1\n F F7 1 0.36130000 0.16650000 0.41380000 1\n F F8 1 0.90190000 0.21510000 0.87650000 1\n F F9 1 0.21510000 0.90190000 0.12350000 1\n F F10 1 0.40190000 0.71510000 0.62350000 1\n F F11 1 0.71510000 0.40190000 0.37650000 1\n F F12 1 0.14990000 0.91210000 0.83050000 1\n F F13 1 0.91210000 0.14990000 0.16950000 1\n I I14 1 0.50000000 0.50000000 0.50000000 1\n I I15 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 38, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 4 ], "pseudopotential_md5": [ "82c09b18983741da05a8b805736f3791", "5ef4a49740ca641f136ea9d6dc184ba3" ] }, "dte_output": { "eps_inf": [ [ 2.012822289802016, 0, 0 ], [ 0, 1.9691322965828872, 0 ], [ 0, 0, 1.9569343698629114 ] ], "dte": [ [ [ 0, 0, -0.7517182372223217 ], [ 0, 0, 0 ], [ -0.7517182372223217, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -0.2696323855808551 ], [ 0, -0.26963238558085495, 0 ] ], [ [ -0.7517182372223217, 0, 0 ], [ 0, -0.2696323855808548, 0 ], [ 0, 0, 1.4675483748084732 ] ] ] } },{ "nsites": 12, "MP_id": "mp-614803", "formula": "Cs2TeO3", "crystal_system": "trigonal", "point_group": "32", "space_group": "P321", "space_group_number": 150, "input_params": { "structure": "# generated using pymatgen\ndata_Cs2TeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.78999979\n_cell_length_b 6.78999979\n_cell_length_c 7.97200000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2TeO3\n_chemical_formula_sum 'Cs4 Te2 O6'\n_cell_volume 318.30058958\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.00000000 0.00000000 0.00000000 1\n Cs Cs1 1 0.66666667 0.33333333 0.64110000 1\n Cs Cs2 1 0.33333333 0.66666667 0.35890000 1\n Cs Cs3 1 0.00000000 0.00000000 0.50000000 1\n Te Te4 1 0.66666667 0.33333333 0.16440000 1\n Te Te5 1 0.33333333 0.66666667 0.83560000 1\n O O6 1 0.16300100 0.77400100 0.73100000 1\n O O7 1 0.38900000 0.22599900 0.26900000 1\n O O8 1 0.77400100 0.16300100 0.26900000 1\n O O9 1 0.83699900 0.61100000 0.26900000 1\n O O10 1 0.22599900 0.38900000 0.73100000 1\n O O11 1 0.61100000 0.83699900 0.73100000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 7, 7, 6 ], "pseudopotential_md5": [ "b11fa3629c17689e64a0be5b0bb44663", "9bb5366eae1a3c4e0525d0dc9941a6c5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.012191161749933, -9.053992137587938e-12, -1.5426236984793902e-29 ], [ -9.053868765818152e-12, 3.012191161763776, 2.6719026227144836e-29 ], [ 0, 0, 2.9034929258733007 ] ], "dte": [ [ [ -1.180370182615712, -1.0622379323880541e-11, -1.317100918590168e-9 ], [ -1.0622258066611027e-11, 1.180370182623832, 1.1406428548419397e-9 ], [ -1.3171009183976417e-9, 1.1406428546752068e-9, 0 ] ], [ [ -1.0622272145057069e-11, 1.180370182623832, 1.1406428548419393e-9 ], [ 1.1803701826238326, 0, 0 ], [ 1.1406428546752068e-9, 0, 0 ] ], [ [ -1.317100918590168e-9, 1.1406428548419397e-9, 0 ], [ 1.1406428548419397e-9, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 16, "MP_id": "mp-755436", "formula": "Na3VO4", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pmn2_1", "space_group_number": 31, "input_params": { "structure": "# generated using pymatgen\ndata_Na3VO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.17323363\n_cell_length_b 6.14164655\n_cell_length_c 5.59052324\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3VO4\n_chemical_formula_sum 'Na6 V2 O8'\n_cell_volume 246.29310416\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.00000000 0.84111757 0.51264890 1\n Na Na1 1 0.24609066 0.67340727 0.01123940 1\n Na Na2 1 0.25390934 0.32659273 0.51123940 1\n Na Na3 1 0.50000000 0.15888243 0.01264890 1\n Na Na4 1 0.74609066 0.32659273 0.51123940 1\n Na Na5 1 0.75390934 0.67340727 0.01123940 1\n V V6 1 0.00000000 0.17302751 0.99858722 1\n V V7 1 0.50000000 0.82697249 0.49858722 1\n O O8 1 0.00000000 0.90356339 0.09558973 1\n O O9 1 0.00000000 0.17746758 0.68995770 1\n O O10 1 0.20039388 0.30678390 0.09800426 1\n O O11 1 0.29960612 0.69321610 0.59800426 1\n O O12 1 0.50000000 0.82253242 0.18995770 1\n O O13 1 0.50000000 0.09643661 0.59558973 1\n O O14 1 0.70039388 0.69321610 0.59800426 1\n O O15 1 0.79960612 0.30678390 0.09800426 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 6, 6 ], "pseudopotential_md5": [ "46c0edc0dbb85158a81fb84cd55fe3e3", "60d5c9d44949638b2e1ea75987df6626", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.7050023194238, 0, 0 ], [ 0, 2.63456650664635, 0 ], [ 0, 0, 2.70135970441618 ] ], "dte": [ [ [ 0, 0, 0.7374907606493453 ], [ 0, 0, 0 ], [ 0.7374907606493453, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0.8004387254805646 ], [ 0, 0.8004387254805646, 0 ] ], [ [ 0.7374907606493453, 0, 0 ], [ 0, 0.8004387254805646, 0 ], [ 0, 0, -1.6141477003089815 ] ] ] } },{ "nsites": 20, "MP_id": "mp-29172", "formula": "SeF4", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_SeF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.16900000\n_cell_length_b 5.54800000\n_cell_length_c 11.34500000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SeF4\n_chemical_formula_sum 'Se4 F16'\n_cell_volume 325.34750814\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Se Se0 1 0.33970000 0.90510000 0.12440000 1\n Se Se1 1 0.83970000 0.59490000 0.87560000 1\n Se Se2 1 0.66030000 0.40510000 0.37560000 1\n Se Se3 1 0.16030000 0.09490000 0.62440000 1\n F F4 1 0.15310000 0.66730000 0.05740000 1\n F F5 1 0.65310000 0.83270000 0.94260000 1\n F F6 1 0.84690000 0.16730000 0.44260000 1\n F F7 1 0.34690000 0.33270000 0.55740000 1\n F F8 1 0.28180000 0.91070000 0.52080000 1\n F F9 1 0.78180000 0.58930000 0.47920000 1\n F F10 1 0.71820000 0.41070000 0.97920000 1\n F F11 1 0.21820000 0.08930000 0.02080000 1\n F F12 1 0.40050000 0.06370000 0.72160000 1\n F F13 1 0.90050000 0.43630000 0.27840000 1\n F F14 1 0.59950000 0.56370000 0.77840000 1\n F F15 1 0.09950000 0.93630000 0.22160000 1\n F F16 1 0.02960000 0.82690000 0.68950000 1\n F F17 1 0.52960000 0.67310000 0.31050000 1\n F F18 1 0.97040000 0.32690000 0.81050000 1\n F F19 1 0.47040000 0.17310000 0.18950000 1\n", "ecut": 43, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 3 ], "pseudopotential_md5": [ "fa0729850e676065240795e36d739da6", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 2.1099763425508615, 0, 0 ], [ 0, 2.2380795505190405, 0 ], [ 0, 0, 2.3195841488840556 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 0.06425151233936831 ], [ 0, 0.06425151233936832, 0 ] ], [ [ 0, 0, 0.06425151233936832 ], [ 0, 0, 0 ], [ 0.06425151233936831, 0, 0 ] ], [ [ 0, 0.06425151233936831, 0 ], [ 0.06425151233936831, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 11, "MP_id": "mp-29365", "formula": "Li5BiO5", "crystal_system": "monoclinic", "point_group": "m", "space_group": "Cm", "space_group_number": 8, "input_params": { "structure": "# generated using pymatgen\ndata_Li5BiO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14800000\n_cell_length_b 5.39646180\n_cell_length_c 5.94090000\n_cell_angle_alpha 107.93981230\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 112.60189723\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li5BiO5\n_chemical_formula_sum 'Li5 Bi1 O5'\n_cell_volume 115.73590156\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.00000000 0.00000000 0.00000000 1\n Li Li1 1 0.71700000 0.43400000 0.34500000 1\n Li Li2 1 0.98900000 0.97800000 0.54300000 1\n Li Li3 1 0.29300000 0.58600000 0.13800000 1\n Li Li4 1 0.67000000 0.34000000 0.85200000 1\n Li Li5 1 0.28700000 0.57400000 0.66300000 1\n O O6 1 0.84900000 0.69800000 0.19100000 1\n O O7 1 0.50100000 0.00200000 0.07100000 1\n O O8 1 0.15400000 0.30800000 0.33600000 1\n O O9 1 0.83300000 0.66600000 0.69300000 1\n O O10 1 0.13900000 0.27800000 0.83800000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 8, 6, 6 ], "pseudopotential_md5": [ "5205ca6ceb0b9f71438cc255d5469edc", "95920038c34b571d4602d3c8edc376fd", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.796713893255923, 0, 0.06728898212304675 ], [ 0, 4.303444594591475, 0 ], [ 0.0672889821230469, 0, 3.734455437225932 ] ], "dte": [ [ [ 10.303978482902025, 0.0748011721695803, 0.9895214161382799 ], [ 0.07480117216957971, 4.619744613606834, 0.02290099824059638 ], [ 0.9895214161382785, 0.022900998240596895, 2.2579143816440137 ] ], [ [ 0.07480117216958068, 4.619744613606834, 0.02290099824059643 ], [ 4.6197446136068345, 0.031641391531568044, -4.88534693019967 ], [ 0.02290099824059643, -4.88534693019967, 0.01882732349358635 ] ], [ [ 0.9895214161382784, 0.022900998240596895, 2.257914381644013 ], [ 0.022900998240596562, -4.88534693019967, 0.01882732349358611 ], [ 2.2579143816440164, 0.018827323493585704, 13.25875921106558 ] ] ] } },{ "nsites": 16, "MP_id": "mp-27367", "formula": "SeOF2", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pca2_1", "space_group_number": 29, "input_params": { "structure": "# generated using pymatgen\ndata_SeOF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.65000000\n_cell_length_b 7.46000000\n_cell_length_c 6.24000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SeOF2\n_chemical_formula_sum 'Se4 O4 F8'\n_cell_volume 263.00976000\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Se Se0 1 0.46200000 0.80830000 0.75000000 1\n Se Se1 1 0.53800000 0.19170000 0.25000000 1\n Se Se2 1 0.03800000 0.80830000 0.25000000 1\n Se Se3 1 0.96200000 0.19170000 0.75000000 1\n O O4 1 0.24600000 0.90500000 0.38500000 1\n O O5 1 0.25400000 0.90500000 0.88500000 1\n O O6 1 0.74600000 0.09500000 0.38500000 1\n O O7 1 0.75400000 0.09500000 0.88500000 1\n F F8 1 0.11700000 0.27300000 0.96600000 1\n F F9 1 0.61700000 0.72700000 0.96600000 1\n F F10 1 0.88300000 0.72700000 0.46600000 1\n F F11 1 0.38300000 0.27300000 0.46600000 1\n F F12 1 0.85000000 0.39900000 0.71700000 1\n F F13 1 0.15000000 0.60100000 0.21700000 1\n F F14 1 0.65000000 0.39900000 0.21700000 1\n F F15 1 0.35000000 0.60100000 0.71700000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 5, 6 ], "pseudopotential_md5": [ "fa0729850e676065240795e36d739da6", "6a67bb186574a0a5520a65058db4c223", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 2.621668689069583, 0, 0 ], [ 0, 2.391715017676362, 0 ], [ 0, 0, 2.6472904567684123 ] ], "dte": [ [ [ 0, 0, -1.816429927190606 ], [ 0, 0, 0 ], [ -1.816429927190606, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0.793620488698468 ], [ 0, 0.793620488698468, 0 ] ], [ [ -1.8164299271906061, 0, 0 ], [ 0, 0.7936204886984681, 0 ], [ 0, 0, -10.1991832460266 ] ] ] } },{ "nsites": 16, "MP_id": "mp-22869", "formula": "ClO3", "crystal_system": "monoclinic", "point_group": "m", "space_group": "Cc", "space_group_number": 9, "input_params": { "structure": "# generated using pymatgen\ndata_ClO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12666407\n_cell_length_b 5.12666407\n_cell_length_c 9.78500000\n_cell_angle_alpha 95.70643401\n_cell_angle_beta 95.70643401\n_cell_angle_gamma 114.28444867\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ClO3\n_chemical_formula_sum 'Cl4 O12'\n_cell_volume 230.44958331\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cl Cl0 1 0.33020000 0.19600000 0.86030000 1\n Cl Cl1 1 0.19600000 0.33020000 0.36030000 1\n Cl Cl2 1 0.68700000 0.82360000 0.62120000 1\n Cl Cl3 1 0.82360000 0.68700000 0.12120000 1\n O O4 1 0.55160000 0.43140000 0.81420000 1\n O O5 1 0.43140000 0.55160000 0.31420000 1\n O O6 1 0.04820000 0.18880000 0.81610000 1\n O O7 1 0.18880000 0.04820000 0.31610000 1\n O O8 1 0.03180000 0.63500000 0.05410000 1\n O O9 1 0.63500000 0.03180000 0.55410000 1\n O O10 1 0.63900000 0.80080000 0.07180000 1\n O O11 1 0.80080000 0.63900000 0.57180000 1\n O O12 1 0.24160000 0.38140000 0.51210000 1\n O O13 1 0.38140000 0.24160000 0.01210000 1\n O O14 1 0.92720000 0.33260000 0.30860000 1\n O O15 1 0.33260000 0.92720000 0.80860000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 4 ], "pseudopotential_md5": [ "4639aca3c71f2d7b4f16ff36478bfd25", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.634292960012336, 0, 2.2452449530893674 ], [ 0, 2.720714455923706, 0 ], [ 2.245244953089367, 0, 4.795033828601916 ] ], "dte": [ [ [ 37.957212052812345, 0, 29.702994283191828 ], [ 0, -1.84869286462776, 0 ], [ 29.70299428319182, 0, 19.66704506205767 ] ], [ [ 0, -1.8486928646277598, 0 ], [ -1.8486928646277465, 0, 5.409707184360217 ], [ 0, 5.409707184360213, 0 ] ], [ [ 29.70299428319182, 0, 19.66704506205767 ], [ 0, 5.409707184360213, 0 ], [ 19.667045062057667, 0, 6.146736635924106 ] ] ] } },{ "nsites": 20, "MP_id": "mp-541950", "formula": "GaN5O14", "crystal_system": "monoclinic", "point_group": "2", "space_group": "C2", "space_group_number": 5, "input_params": { "structure": "# generated using pymatgen\ndata_GaN5O14\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.93760040\n_cell_length_b 7.18625003\n_cell_length_c 7.23002991\n_cell_angle_alpha 77.04052916\n_cell_angle_beta 65.75616558\n_cell_angle_gamma 65.59887516\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaN5O14\n_chemical_formula_sum 'Ga1 N5 O14'\n_cell_volume 255.60999942\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.00000000 0.00000000 0.00000000 1\n N N1 1 0.86690000 0.99180000 0.68020000 1\n N N2 1 0.53890000 0.00820000 0.31980000 1\n N N3 1 0.14300000 0.29740000 0.98120000 1\n N N4 1 0.42160000 0.70260000 0.01880000 1\n N N5 1 0.16050000 0.50000000 0.50000000 1\n O O6 1 0.98250000 0.86960000 0.80920000 1\n O O7 1 0.66130000 0.13040000 0.19080000 1\n O O8 1 0.73950000 0.17230000 0.71330000 1\n O O9 1 0.62510000 0.82770000 0.28670000 1\n O O10 1 0.89750000 0.90930000 0.53710000 1\n O O11 1 0.34390000 0.09070000 0.46290000 1\n O O12 1 0.08500000 0.23600000 0.85220000 1\n O O13 1 0.17320000 0.76400000 0.14780000 1\n O O14 1 0.12790000 0.18480000 0.14180000 1\n O O15 1 0.45450000 0.81520000 0.85820000 1\n O O16 1 0.20410000 0.44680000 0.93340000 1\n O O17 1 0.58430000 0.55320000 0.06660000 1\n O O18 1 0.34740000 0.50000000 0.50000000 1\n O O19 1 0.97110000 0.50000000 0.50000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 5, 5 ], "pseudopotential_md5": [ "e392652e1bbb8ec72d6cb1a4f1fca02a", "e138216fe41ba3e27e637b05d9f4fd1d", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.6340407621711286, 2.0816681711721685e-17, -0.03781324420322104 ], [ 4.404167604005981e-17, 2.4007675597595526, -3.6515824144831043e-16 ], [ -0.03781324420322102, 0, 2.5189244029053195 ] ], "dte": [ [ [ 0, -3.5286553620331644, 0 ], [ -3.5286553620331644, 0.006371173293666831, 2.3518414204764437 ], [ 0, 2.3518414204764437, 0 ] ], [ [ -3.5286553620331644, 0.006371173293666835, 2.3518414204764437 ], [ 0.006371173293666682, -2.172101225559368, -0.0007583811930910769 ], [ 2.3518414204764437, -0.000758381193090775, 0.31976773931686797 ] ], [ [ 0, 2.3518414204764446, 0 ], [ 2.3518414204764437, -0.0007583811930911026, 0.3197677393168682 ], [ 0, 0.3197677393168682, 0 ] ] ] } },{ "nsites": 18, "MP_id": "mp-4117", "formula": "Li2Si2O5", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Ccc2", "space_group_number": 37, "input_params": { "structure": "# generated using pymatgen\ndata_Li2Si2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77300000\n_cell_length_b 5.80700000\n_cell_length_c 7.84786552\n_cell_angle_alpha 111.71396509\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Si2O5\n_chemical_formula_sum 'Li4 Si4 O10'\n_cell_volume 202.08326893\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.99000000 0.20980000 0.11640000 1\n Li Li1 1 0.99000000 0.79020000 0.88360000 1\n Li Li2 1 0.49000000 0.90660000 0.11640000 1\n Li Li3 1 0.49000000 0.09340000 0.88360000 1\n O O4 1 0.40220000 0.75750000 0.85560000 1\n O O5 1 0.40220000 0.24250000 0.14440000 1\n O O6 1 0.90220000 0.09810000 0.85560000 1\n O O7 1 0.90220000 0.90190000 0.14440000 1\n O O8 1 0.32840000 0.26990000 0.72460000 1\n O O9 1 0.32840000 0.73010000 0.27540000 1\n O O10 1 0.82840000 0.45470000 0.72460000 1\n O O11 1 0.82840000 0.54530000 0.27540000 1\n O O12 1 0.43610000 0.50000000 0.50000000 1\n O O13 1 0.93610000 0.00000000 0.50000000 1\n Si Si14 1 0.99243000 0.80364000 0.29688000 1\n Si Si15 1 0.99243000 0.19636000 0.70312000 1\n Si Si16 1 0.49243000 0.49324000 0.29688000 1\n Si Si17 1 0.49243000 0.50676000 0.70312000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 6, 4 ], "pseudopotential_md5": [ "95920038c34b571d4602d3c8edc376fd", "6a67bb186574a0a5520a65058db4c223", "c43b6e679740ef26375b1564b7e28ec5" ] }, "dte_output": { "eps_inf": [ [ 2.4842477408995984, 0, 0 ], [ 0, 2.4916860748556116, 0 ], [ 0, 0, 2.5343382107797394 ] ], "dte": [ [ [ 0, 0, 0.01143781466323493 ], [ 0, 0, -0.00009660685989413883 ], [ 0.01143781466323493, -0.00009660685989413287, 0 ] ], [ [ 0, 0, -0.00009660685989413936 ], [ 0, 0, -0.10981372250931956 ], [ -0.00009660685989413638, -0.10981372250931963, 0 ] ], [ [ 0.011437814663234928, -0.00009660685989413608, 0 ], [ -0.00009660685989413638, -0.10981372250931963, 0 ], [ 0, 0, -0.21950873035900406 ] ] ] } },{ "nsites": 12, "MP_id": "mp-23794", "formula": "H4NF", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_H4NF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43900000\n_cell_length_b 4.43900000\n_cell_length_c 7.16500000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H4NF\n_chemical_formula_sum 'H8 N2 F2'\n_cell_volume 122.26921296\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.55899999 0.11799999 0.91600000 1\n H H1 1 0.55899999 0.44100001 0.91600000 1\n H H2 1 0.33333333 0.66666667 0.24400000 1\n H H3 1 0.66666667 0.33333333 0.74400000 1\n H H4 1 0.44100001 0.55899999 0.41600000 1\n H H5 1 0.88200001 0.44100001 0.91600000 1\n H H6 1 0.44100001 0.88200001 0.41600000 1\n H H7 1 0.11799999 0.55899999 0.41600000 1\n N N8 1 0.33333333 0.66666667 0.37820000 1\n N N9 1 0.66666667 0.33333333 0.87820000 1\n F F10 1 0.33333333 0.66666667 0.00000000 1\n F F11 1 0.66666667 0.33333333 0.50000000 1\n", "ecut": 42, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 7, 7, 5 ], "pseudopotential_md5": [ "0fc3e6344aabf33cd3c7209e54d0eebd", "e138216fe41ba3e27e637b05d9f4fd1d", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 1.6409542766759158, 1.0670039208705841e-16, -3.775414131683276e-28 ], [ 0, 1.6409542766726908, -6.53920909567252e-28 ], [ 3.775414131683276e-28, -6.539209095672519e-28, 1.7077125566244449 ] ], "dte": [ [ [ 0, 0, 0.25440789492299115 ], [ 0, 0, 1.938958059224713e-11 ], [ 0.25440789492299115, 1.938958059224713e-11, 0 ] ], [ [ 0, 0, 1.9389537496506042e-11 ], [ 0, 0, 0.25440789494410027 ], [ 1.938953104525381e-11, 0.25440789494410027, 0 ] ], [ [ 0.2544078949229911, 1.938956927008728e-11, 0 ], [ 1.938953104525381e-11, 0.25440789494410027, 0 ], [ 0, 0, -0.6362066112074832 ] ] ] } },{ "nsites": 16, "MP_id": "mp-756570", "formula": "Rb4SnO3", "crystal_system": "monoclinic", "point_group": "m", "space_group": "Cc", "space_group_number": 9, "input_params": { "structure": "# generated using pymatgen\ndata_Rb4SnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.83176774\n_cell_length_b 6.91149260\n_cell_length_c 10.53076046\n_cell_angle_alpha 83.34093780\n_cell_angle_beta 71.07246762\n_cell_angle_gamma 69.05361847\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb4SnO3\n_chemical_formula_sum 'Rb8 Sn2 O6'\n_cell_volume 439.26946900\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O0 1 0.29498800 0.03596500 0.85544200 1\n O O1 1 0.35527900 0.44314200 0.69240400 1\n O O2 1 0.15043000 0.53596500 0.14455800 1\n O O3 1 0.04768300 0.94314200 0.30759600 1\n O O4 1 0.86496000 0.44090700 0.84947500 1\n O O5 1 0.71443500 0.94090700 0.15052500 1\n Rb Rb6 1 0.31290700 0.20536400 0.30496400 1\n Rb Rb7 1 0.52661600 0.25432300 0.92406500 1\n Rb Rb8 1 0.94752300 0.23795800 0.09171200 1\n Rb Rb9 1 0.75428000 0.23509200 0.50699400 1\n Rb Rb10 1 0.61787100 0.70536400 0.69503600 1\n Rb Rb11 1 0.45068100 0.75432300 0.07593500 1\n Rb Rb12 1 0.03923500 0.73795800 0.90828800 1\n Rb Rb13 1 0.26127400 0.73509200 0.49300600 1\n Sn Sn14 1 0.16272500 0.25456200 0.72476100 1\n Sn Sn15 1 0.88748600 0.75456200 0.27523900 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 4 ], "pseudopotential_md5": [ "6a67bb186574a0a5520a65058db4c223", "a21faa11481294a715e109d32908b245", "f84a115f23f9b72bbf9f1e82f94244d9" ] }, "dte_output": { "eps_inf": [ [ 3.9760780135793556, -0.0000024789020868835602, -0.05223250080352145 ], [ -0.000002478902087155177, 3.9062112573440295, 5.312841361839438e-7 ], [ -0.05223250080352077, 5.312841361839438e-7, 3.906625113353583 ] ], "dte": [ [ [ 17.356091572650815, -0.030443939583101945, -6.788869316258544 ], [ -0.030443939583101418, 4.029513271401638, 0.031340284028527024 ], [ -6.788869316258544, 0.031340284028527024, 5.1732627058697505 ] ], [ [ -0.030443939583101015, 4.029513271401639, 0.031340284028526906 ], [ 4.0295132714016395, 0.07186741286179034, -6.283714053229331 ], [ 0.031340284028526955, -6.283714053229331, -0.0011827670517796267 ] ], [ [ -6.788869316258544, 0.03134028402852736, 5.173262705869752 ], [ 0.03134028402852772, -6.283714053229331, -0.001182767051779627 ], [ 5.1732627058697505, -0.0011827670517796267, -14.492722304871798 ] ] ] } },{ "nsites": 11, "MP_id": "mp-34579", "formula": "Na3HfF7", "crystal_system": "monoclinic", "point_group": "m", "space_group": "Cm", "space_group_number": 8, "input_params": { "structure": "# generated using pymatgen\ndata_Na3HfF7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.31000032\n_cell_length_b 5.31000000\n_cell_length_c 5.31000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 114.28910406\n_cell_angle_gamma 114.28910406\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3HfF7\n_chemical_formula_sum 'Na3 Hf1 F7'\n_cell_volume 121.78123978\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n F F0 1 0.75000000 0.12500000 0.12500000 1\n F F1 1 0.75000000 0.12500000 0.62500000 1\n F F2 1 0.25000000 0.37500000 0.87500000 1\n F F3 1 0.75000000 0.62500000 0.12500000 1\n F F4 1 0.75000000 0.62500000 0.62500000 1\n F F5 1 0.25000000 0.87500000 0.37500000 1\n F F6 1 0.25000000 0.87500000 0.87500000 1\n Hf Hf7 1 0.00000000 0.00000000 0.00000000 1\n Na Na8 1 0.50000000 0.25000000 0.75000000 1\n Na Na9 1 0.00000000 0.50000000 0.50000000 1\n Na Na10 1 0.50000000 0.75000000 0.25000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 6, 6 ], "pseudopotential_md5": [ "82c09b18983741da05a8b805736f3791", "265c8be12185883798f1f720570796cc", "46c0edc0dbb85158a81fb84cd55fe3e3" ] }, "dte_output": { "eps_inf": [ [ 2.401965822812632, 0, -0.022316728379283578 ], [ 2.220446049250313e-16, 2.50840843100647, 1.1987857928598846e-16 ], [ -0.022316728379283446, 1.1102230246251565e-16, 2.3620632582777974 ] ], "dte": [ [ [ 1.2691434582800414, 0, 0.34180829164139737 ], [ 0, -0.5108841841277241, 0 ], [ 0.34180829164139775, 0, -1.1250122005006025 ] ], [ [ 0, -0.5108841841277239, 0 ], [ -0.5108841841277239, 0, 0.10389783774843334 ], [ 0, 0.10389783774843339, 0 ] ], [ [ 0.3418082916413976, 0, -1.1250122005006025 ], [ 0, 0.10389783774843339, 0 ], [ -1.1250122005006031, 0, -1.0525730552973593 ] ] ] } },{ "nsites": 20, "MP_id": "mp-23487", "formula": "KIO3", "crystal_system": "triclinic", "point_group": "1", "space_group": "P1", "space_group_number": 1, "input_params": { "structure": "# generated using pymatgen\ndata_KIO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.69800000\n_cell_length_b 7.70100000\n_cell_length_c 7.71000000\n_cell_angle_alpha 109.29000002\n_cell_angle_beta 109.26999999\n_cell_angle_gamma 109.06000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KIO3\n_chemical_formula_sum 'K4 I4 O12'\n_cell_volume 355.25316943\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.47080000 0.49160000 0.50350000 1\n K K1 1 0.97890000 0.99770000 0.48550000 1\n K K2 1 0.98210000 0.48780000 0.99530000 1\n K K3 1 0.48840000 0.97920000 0.99280000 1\n I I4 1 0.98370000 0.50870000 0.50720000 1\n I I5 1 0.49080000 0.00220000 0.50640000 1\n I I6 1 0.49240000 0.49330000 0.01320000 1\n I I7 1 0.00000000 0.00000000 0.00000000 1\n O O8 1 0.14900000 0.70300000 0.47200000 1\n O O9 1 0.18800000 0.51500000 0.71400000 1\n O O10 1 0.90500000 0.66100000 0.65500000 1\n O O11 1 0.65400000 0.97600000 0.71300000 1\n O O12 1 0.45200000 0.20300000 0.65800000 1\n O O13 1 0.69100000 0.15600000 0.46700000 1\n O O14 1 0.65900000 0.41400000 0.15900000 1\n O O15 1 0.46100000 0.65700000 0.20900000 1\n O O16 1 0.15400000 0.15200000 0.92100000 1\n O O17 1 0.00700000 0.19900000 0.20700000 1\n O O18 1 0.19200000 0.95400000 0.15500000 1\n O O19 1 0.68300000 0.69700000 0.00700000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "5ef4a49740ca641f136ea9d6dc184ba3", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.4915494784438583, -0.06015570084201268, -0.07361866230358428 ], [ -0.06015570084201263, 3.4575943298574607, -0.21322869802171607 ], [ -0.07361866230358394, -0.21322869802171596, 3.247974971195665 ] ], "dte": [ [ [ -3.919156608149317, -3.2307246678178325, -5.676534389928171 ], [ -3.2307246678178325, -4.866038584239631, 3.8288938962607206 ], [ -5.676534389928167, 3.828893896260722, -0.8489002492741176 ] ], [ [ -3.230724667817833, -4.866038584239631, 3.828893896260722 ], [ -4.866038584239631, -7.438492756243705, -2.988878895106416 ], [ 3.828893896260722, -2.9888788951064162, 0.7031586750226501 ] ], [ [ -5.676534389928167, 3.8288938962607206, -0.8489002492741174 ], [ 3.8288938962607206, -2.9888788951064145, 0.7031586750226501 ], [ -0.8489002492741189, 0.7031586750226511, -9.340975688710767 ] ] ] } },{ "nsites": 12, "MP_id": "mp-697111", "formula": "H2O", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Cmc2_1", "space_group_number": 36, "input_params": { "structure": "# generated using pymatgen\ndata_H2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.50190000\n_cell_length_b 4.50202145\n_cell_length_c 7.32800000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99910764\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H2O\n_chemical_formula_sum 'H8 O4'\n_cell_volume 128.62441156\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.66360000 0.32720000 0.30370000 1\n H H1 1 0.33640000 0.67280000 0.80370000 1\n H H2 1 0.53630000 0.07260000 0.48170000 1\n H H3 1 0.46370000 0.92740000 0.98170000 1\n H H4 1 0.45140000 0.54960000 0.51830000 1\n H H5 1 0.09820000 0.54960000 0.51830000 1\n H H6 1 0.54860000 0.45040000 0.01830000 1\n H H7 1 0.90180000 0.45040000 0.01830000 1\n O O8 1 0.66480000 0.32960000 0.43690000 1\n O O9 1 0.33520000 0.67040000 0.93690000 1\n O O10 1 0.32550000 0.65100000 0.56310000 1\n O O11 1 0.67450000 0.34900000 0.06310000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 5 ], "pseudopotential_md5": [ "0fc3e6344aabf33cd3c7209e54d0eebd", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 1.7643980721667984, 0, 0 ], [ 0, 1.82693069775604, 0 ], [ 0, 0, 1.7769008266251314 ] ], "dte": [ [ [ 0, 0, -0.3161566975561672 ], [ 0, 0, -2.1708641585472645e-7 ], [ -0.31615669755616715, -2.1708641585472645e-7, 0 ] ], [ [ 0, 0, -2.1708641587036692e-7 ], [ 0, 0, 0.13608057635035034 ], [ -2.1708641587620358e-7, 0.13608057635035034, 0 ] ], [ [ -0.31615669755616715, -2.1708641585928757e-7, 0 ], [ -2.1708641587620353e-7, 0.13608057635035034, 0 ], [ 0, 0, -0.8200074369138898 ] ] ] } },{ "nsites": 12, "MP_id": "mp-9268", "formula": "KSe", "crystal_system": "hexagonal", "point_group": "-6m2", "space_group": "P-62m", "space_group_number": 189, "input_params": { "structure": "# generated using pymatgen\ndata_KSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.90800000\n_cell_length_b 8.90800000\n_cell_length_c 6.03900000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KSe\n_chemical_formula_sum 'K6 Se6'\n_cell_volume 415.00762692\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.64900000 0.00000000 0.00000000 1\n K K1 1 0.35100000 0.35100000 0.00000000 1\n K K2 1 0.00000000 0.64900000 0.00000000 1\n K K3 1 0.30900000 0.00000000 0.50000000 1\n K K4 1 0.69100000 0.69100000 0.50000000 1\n K K5 1 0.00000000 0.30900000 0.50000000 1\n Se Se6 1 0.00000000 0.00000000 0.19900000 1\n Se Se7 1 0.00000000 0.00000000 0.80100000 1\n Se Se8 1 0.33333333 0.66666667 0.30100000 1\n Se Se9 1 0.33333333 0.66666667 0.69900000 1\n Se Se10 1 0.66666667 0.33333333 0.69900000 1\n Se Se11 1 0.66666667 0.33333333 0.30100000 1\n", "ecut": 43, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 6, 6, 8 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "fa0729850e676065240795e36d739da6" ] }, "dte_output": { "eps_inf": [ [ 3.2058948050552734, -7.565568921708672e-12, 0 ], [ -7.565281734400742e-12, 3.205894805048928, 0 ], [ 0, 0, 4.6886277477447 ] ], "dte": [ [ [ -2.4360513606325185e-12, 0.4165346300575838, 0 ], [ 0.41653463005758395, 2.0450030557839227e-12, 0 ], [ 0, 0, 0 ] ], [ [ 0.4165346300575838, 2.0450308113595383e-12, 0 ], [ 2.044975300208307e-12, -0.4165346300545104, 0 ], [ 0, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 12, "MP_id": "mp-4533", "formula": "Na2SiO3", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Cmc2_1", "space_group_number": 36, "input_params": { "structure": "# generated using pymatgen\ndata_Na2SiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.71000000\n_cell_length_b 6.03000000\n_cell_length_c 6.03941338\n_cell_angle_alpha 119.94845340\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2SiO3\n_chemical_formula_sum 'Na4 Si2 O6'\n_cell_volume 148.62400282\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.50000000 0.49340000 0.66860000 1\n Na Na1 1 0.50000000 0.82480000 0.33140000 1\n Na Na2 1 0.00000000 0.50660000 0.33140000 1\n Na Na3 1 0.00000000 0.17520000 0.66860000 1\n O O4 1 0.38480000 0.91010000 0.00000000 1\n O O5 1 0.88480000 0.08990000 0.00000000 1\n O O6 1 0.48110000 0.41950000 0.26140000 1\n O O7 1 0.98110000 0.58050000 0.73860000 1\n O O8 1 0.48110000 0.15810000 0.73860000 1\n O O9 1 0.98110000 0.84190000 0.26140000 1\n Si Si10 1 0.53960000 0.15880000 0.00000000 1\n Si Si11 1 0.03960000 0.84120000 0.00000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 6, 6 ], "pseudopotential_md5": [ "46c0edc0dbb85158a81fb84cd55fe3e3", "6a67bb186574a0a5520a65058db4c223", "c43b6e679740ef26375b1564b7e28ec5" ] }, "dte_output": { "eps_inf": [ [ 2.449694922366245, 0, 0 ], [ 0, 2.4696455641733372, -6.348059196519328e-33 ], [ 0, 0, 2.491692853832622 ] ], "dte": [ [ [ 0, 0, 0.07873763161780284 ], [ 0, 0, 6.552358865626113e-7 ], [ 0.07873763161780284, 6.552358865614416e-7, 0 ] ], [ [ 0, 0, 6.55235886564611e-7 ], [ 0, 0, -0.0065983457595034925 ], [ 6.552358865727262e-7, -0.0065983457595034985, 0 ] ], [ [ 0.07873763161780284, 6.552358865614416e-7, 0 ], [ 6.552358865733046e-7, -0.006598345759503497, 0 ], [ 0, 0, -0.09044808284269248 ] ] ] } },{ "nsites": 20, "MP_id": "mp-756117", "formula": "Li2TiTeO6", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pnn2", "space_group_number": 34, "input_params": { "structure": "# generated using pymatgen\ndata_Li2TiTeO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.99098700\n_cell_length_b 5.13602100\n_cell_length_c 8.48698300\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2TiTeO6\n_chemical_formula_sum 'Li4 Ti2 Te2 O12'\n_cell_volume 217.55374401\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.00000000 0.00000000 0.30258800 1\n Li Li1 1 0.50000000 0.00000000 0.17829300 1\n Li Li2 1 0.00000000 0.50000000 0.67829300 1\n Li Li3 1 0.50000000 0.50000000 0.80258800 1\n Ti Ti4 1 0.00000000 0.00000000 0.89176300 1\n Ti Ti5 1 0.50000000 0.50000000 0.39176300 1\n Te Te6 1 0.50000000 0.00000000 0.58601600 1\n Te Te7 1 0.00000000 0.50000000 0.08601600 1\n O O8 1 0.74255600 0.85307300 0.74369200 1\n O O9 1 0.70313200 0.82617200 0.41633800 1\n O O10 1 0.80073000 0.82132300 0.07537100 1\n O O11 1 0.30073000 0.67867700 0.57537100 1\n O O12 1 0.20313200 0.67382800 0.91633800 1\n O O13 1 0.24255600 0.64692700 0.24369200 1\n O O14 1 0.75744400 0.35307300 0.24369200 1\n O O15 1 0.79686800 0.32617200 0.91633800 1\n O O16 1 0.69927000 0.32132300 0.57537100 1\n O O17 1 0.19927000 0.17867700 0.07537100 1\n O O18 1 0.29686800 0.17382800 0.41633800 1\n O O19 1 0.25744400 0.14692700 0.74369200 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 6, 4 ], "pseudopotential_md5": [ "95920038c34b571d4602d3c8edc376fd", "885941e06f6990d6ee519109f9be668e", "9bb5366eae1a3c4e0525d0dc9941a6c5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.133616216866305, 0, 0 ], [ 0, 5.144843546415962, 0 ], [ 0, 0, 4.8906461436823605 ] ], "dte": [ [ [ 0, 0, -2.719965506983723 ], [ 0, 0, 0 ], [ -2.7199655069837223, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 3.4582535226206166 ], [ 0, 3.4582535226206166, 0 ] ], [ [ -2.719965506983723, 0, 0 ], [ 0, 3.4582535226206166, 0 ], [ 0, 0, 4.929686229717381 ] ] ] } },{ "nsites": 18, "MP_id": "mp-23360", "formula": "Zn(IO3)2", "crystal_system": "monoclinic", "point_group": "2", "space_group": "P2_1", "space_group_number": 4, "input_params": { "structure": "# generated using pymatgen\ndata_Zn(IO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.46900000\n_cell_length_b 5.11580000\n_cell_length_c 9.47258587\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn(IO3)2\n_chemical_formula_sum 'Zn2 I4 O12'\n_cell_volume 265.02694587\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.75000000 0.09500000 0.25000000 1\n Zn Zn1 1 0.25000000 0.59500000 0.75000000 1\n I I2 1 0.73400000 0.50000000 0.92800000 1\n I I3 1 0.26600000 0.00000000 0.07200000 1\n I I4 1 0.75000000 0.00000000 0.59900000 1\n I I5 1 0.25000000 0.50000000 0.40100000 1\n O O6 1 0.54000000 0.32800000 0.39400000 1\n O O7 1 0.46000000 0.82800000 0.60600000 1\n O O8 1 0.12000000 0.32800000 0.55200000 1\n O O9 1 0.88000000 0.82800000 0.44800000 1\n O O10 1 0.09400000 0.32800000 0.26100000 1\n O O11 1 0.90600000 0.82800000 0.73900000 1\n O O12 1 0.35500000 0.82800000 0.91300000 1\n O O13 1 0.64500000 0.32800000 0.08700000 1\n O O14 1 0.45800000 0.82800000 0.19800000 1\n O O15 1 0.54200000 0.32800000 0.80200000 1\n O O16 1 0.98500000 0.82800000 0.10600000 1\n O O17 1 0.01500000 0.32800000 0.89400000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 7, 4 ], "pseudopotential_md5": [ "b7208972faba33e3ca323724c93f623b", "5ef4a49740ca641f136ea9d6dc184ba3", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.61774624027294, 0, -0.07388273598706205 ], [ 0, 3.9648192926363994, 0 ], [ -0.07388273598706205, 0, 4.639866998632371 ] ], "dte": [ [ [ 0, 11.736375642221837, 0 ], [ 11.736375642221834, 0, -0.8449864671848984 ], [ 0, -0.8449864671848984, 0 ] ], [ [ 11.736375642221834, 0, -0.8449864671848989 ], [ 0, 13.888387183674938, 0 ], [ -0.8449864671848984, 0, 9.855984551085172 ] ], [ [ 0, -0.8449864671848984, 0 ], [ -0.8449864671848984, 0, 9.855984551085173 ], [ 0, 9.855984551085173, 0 ] ] ] } },{ "nsites": 12, "MP_id": "mp-27987", "formula": "BrF5", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Cmc2_1", "space_group_number": 36, "input_params": { "structure": "# generated using pymatgen\ndata_BrF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.84076722\n_cell_length_b 4.84076722\n_cell_length_c 7.84600000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 96.89215675\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BrF5\n_chemical_formula_sum 'Br2 F10'\n_cell_volume 182.52695108\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Br Br0 1 0.17070000 0.82930000 0.25000000 1\n Br Br1 1 0.82930000 0.17070000 0.75000000 1\n F F2 1 0.91500000 0.54300000 0.23900000 1\n F F3 1 0.08500000 0.45700000 0.73900000 1\n F F4 1 0.64700000 0.35300000 0.61800000 1\n F F5 1 0.35300000 0.64700000 0.11800000 1\n F F6 1 0.64500000 0.35500000 0.90500000 1\n F F7 1 0.35500000 0.64500000 0.40500000 1\n F F8 1 0.97200000 0.02800000 0.55900000 1\n F F9 1 0.02800000 0.97200000 0.05900000 1\n F F10 1 0.54300000 0.91500000 0.73900000 1\n F F11 1 0.45700000 0.08500000 0.23900000 1\n", "ecut": 38, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 5 ], "pseudopotential_md5": [ "c1306e023d87d9d7963c7c888fe85e5e", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 2.2407136161205887, 4.440892098500626e-16, 0 ], [ 3.3306690738754696e-16, 2.1739836380104394, 0 ], [ 0, 0, 2.3307077445942066 ] ], "dte": [ [ [ 0, 0, -0.1272169641800309 ], [ 0, 0, 0 ], [ -0.1272169641800309, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -0.5691220128246003 ], [ 0, -0.5691220128246001, 0 ] ], [ [ -0.12721696418003078, 0, 0 ], [ 0, -0.5691220128246001, 0 ], [ 0, 0, -4.205720707555617 ] ] ] } },{ "nsites": 20, "MP_id": "mp-23195", "formula": "Bi2O3", "crystal_system": "tetragonal", "point_group": "-42m", "space_group": "P-42_1c", "space_group_number": 114, "input_params": { "structure": "# generated using pymatgen\ndata_Bi2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.74100000\n_cell_length_b 7.74100000\n_cell_length_c 5.63400000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi2O3\n_chemical_formula_sum 'Bi8 O12'\n_cell_volume 337.60663835\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.48220000 0.75390000 0.75320000 1\n Bi Bi1 1 0.51780000 0.24610000 0.75320000 1\n Bi Bi2 1 0.24610000 0.48220000 0.24680000 1\n Bi Bi3 1 0.75390000 0.51780000 0.24680000 1\n Bi Bi4 1 0.25390000 0.98220000 0.25320000 1\n Bi Bi5 1 0.98220000 0.74610000 0.74680000 1\n Bi Bi6 1 0.01780000 0.25390000 0.74680000 1\n Bi Bi7 1 0.74610000 0.01780000 0.25320000 1\n O O8 1 0.50000000 0.00000000 0.60100000 1\n O O9 1 0.00000000 0.50000000 0.39900000 1\n O O10 1 0.00000000 0.50000000 0.89900000 1\n O O11 1 0.50000000 0.00000000 0.10100000 1\n O O12 1 0.20500000 0.80740000 0.52700000 1\n O O13 1 0.79500000 0.19260000 0.52700000 1\n O O14 1 0.19260000 0.20500000 0.47300000 1\n O O15 1 0.80740000 0.79500000 0.47300000 1\n O O16 1 0.69260000 0.29500000 0.02700000 1\n O O17 1 0.29500000 0.30740000 0.97300000 1\n O O18 1 0.70500000 0.69260000 0.97300000 1\n O O19 1 0.30740000 0.70500000 0.02700000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 5, 7 ], "pseudopotential_md5": [ "5205ca6ceb0b9f71438cc255d5469edc", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 7.5671773634240305, 0, 0 ], [ 0, 7.5671773634240305, 0 ], [ 0, 0, 7.852180410829887 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -57.61870389815895 ], [ 0, -57.61870389815894, 0 ] ], [ [ 0, 0, -57.61870389815895 ], [ 0, 0, 0 ], [ -57.61870389815894, 0, 0 ] ], [ [ 0, -57.61870389815891, 0 ], [ -57.61870389815894, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 16, "MP_id": "mp-756044", "formula": "Na3AsO4", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pmn2_1", "space_group_number": 31, "input_params": { "structure": "# generated using pymatgen\ndata_Na3AsO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.07273200\n_cell_length_b 6.02502500\n_cell_length_c 5.63732000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3AsO4\n_chemical_formula_sum 'Na6 As2 O8'\n_cell_volume 240.22529947\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.00000000 0.84093300 0.50439300 1\n Na Na1 1 0.24888900 0.67324700 0.00393900 1\n Na Na2 1 0.25111100 0.32675300 0.50393900 1\n Na Na3 1 0.50000000 0.15906700 0.00439300 1\n Na Na4 1 0.74888900 0.32675300 0.50393900 1\n Na Na5 1 0.75111100 0.67324700 0.00393900 1\n As As6 1 0.00000000 0.16980900 0.99834100 1\n As As7 1 0.50000000 0.83019100 0.49834100 1\n O O8 1 0.00000000 0.89834000 0.09658000 1\n O O9 1 0.00000000 0.17523600 0.69297600 1\n O O10 1 0.30006300 0.69369600 0.59977100 1\n O O11 1 0.19993700 0.30630400 0.09977100 1\n O O12 1 0.50000000 0.82476400 0.19297600 1\n O O13 1 0.50000000 0.10166000 0.59658000 1\n O O14 1 0.80006300 0.30630400 0.09977100 1\n O O15 1 0.69993700 0.69369600 0.59977100 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 6, 6 ], "pseudopotential_md5": [ "46c0edc0dbb85158a81fb84cd55fe3e3", "b7c975bd6799af77a50e149053ff0ea6", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.4988173415829182, 0, 0 ], [ 0, 2.4887597373924684, 0 ], [ 0, 0, 2.5184885585308265 ] ], "dte": [ [ [ 0, 0, 0.05407894899064175 ], [ 0, 0, 0 ], [ 0.05407894899064176, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0.3735054088868268 ], [ 0, 0.3735054088868268, 0 ] ], [ [ 0.05407894899064176, 0, 0 ], [ 0, 0.373505408886827, 0 ], [ 0, 0, -0.48735529732622784 ] ] ] } },{ "nsites": 20, "MP_id": "mp-7339", "formula": "BaSiO3", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_BaSiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58000000\n_cell_length_b 5.61100000\n_cell_length_c 12.43100000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSiO3\n_chemical_formula_sum 'Ba4 Si4 O12'\n_cell_volume 319.45656178\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.72851000 0.81000000 0.85607000 1\n Ba Ba1 1 0.22851000 0.69000000 0.14393000 1\n Ba Ba2 1 0.27149000 0.31000000 0.64393000 1\n Ba Ba3 1 0.77149000 0.19000000 0.35607000 1\n Si Si4 1 0.17660000 0.29720000 0.92620000 1\n Si Si5 1 0.67660000 0.20280000 0.07380000 1\n Si Si6 1 0.82340000 0.79720000 0.57380000 1\n Si Si7 1 0.32340000 0.70280000 0.42620000 1\n O O8 1 0.23890000 0.56970000 0.90080000 1\n O O9 1 0.73890000 0.93030000 0.09920000 1\n O O10 1 0.76110000 0.06970000 0.59920000 1\n O O11 1 0.26110000 0.43030000 0.40080000 1\n O O12 1 0.24370000 0.10820000 0.83410000 1\n O O13 1 0.74370000 0.39180000 0.16590000 1\n O O14 1 0.75630000 0.60820000 0.66590000 1\n O O15 1 0.25630000 0.89180000 0.33410000 1\n O O16 1 0.67370000 0.72180000 0.45680000 1\n O O17 1 0.17370000 0.77820000 0.54320000 1\n O O18 1 0.32630000 0.22180000 0.04320000 1\n O O19 1 0.82630000 0.27820000 0.95680000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 8, 6, 3 ], "pseudopotential_md5": [ "a2f3b9aee48643a5d01b61fb839f4a0c", "c43b6e679740ef26375b1564b7e28ec5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.0044420679400026, 0, 0 ], [ 0, 2.989254733780671, 0 ], [ 0, 0, 3.0121412208497467 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 0.2596766807556266 ], [ 0, 0.2596766807556266, 0 ] ], [ [ 0, 0, 0.2596766807556266 ], [ 0, 0, 0 ], [ 0.2596766807556266, 0, 0 ] ], [ [ 0, 0.2596766807556266, 0 ], [ 0.2596766807556266, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 20, "MP_id": "mp-27931", "formula": "Rb2SnO2", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_Rb2SnO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.76100000\n_cell_length_b 7.49300000\n_cell_length_c 11.16700000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2SnO2\n_chemical_formula_sum 'Rb8 Sn4 O8'\n_cell_volume 482.04782089\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.98220000 0.64150000 0.73630000 1\n Rb Rb1 1 0.51780000 0.35850000 0.23630000 1\n Rb Rb2 1 0.01120000 0.60570000 0.41440000 1\n Rb Rb3 1 0.48880000 0.39430000 0.91440000 1\n Rb Rb4 1 0.98880000 0.10570000 0.08560000 1\n Rb Rb5 1 0.51120000 0.89430000 0.58560000 1\n Rb Rb6 1 0.48220000 0.85850000 0.26370000 1\n Rb Rb7 1 0.01780000 0.14150000 0.76370000 1\n Sn Sn8 1 0.49590000 0.88830000 0.94240000 1\n Sn Sn9 1 0.50410000 0.38830000 0.55760000 1\n Sn Sn10 1 0.00410000 0.11170000 0.44240000 1\n Sn Sn11 1 0.99590000 0.61170000 0.05760000 1\n O O12 1 0.33620000 0.69620000 0.05250000 1\n O O13 1 0.53370000 0.58390000 0.43600000 1\n O O14 1 0.03370000 0.91610000 0.56400000 1\n O O15 1 0.16380000 0.30380000 0.55250000 1\n O O16 1 0.46630000 0.08390000 0.06400000 1\n O O17 1 0.66380000 0.19620000 0.44750000 1\n O O18 1 0.83620000 0.80380000 0.94750000 1\n O O19 1 0.96630000 0.41610000 0.93600000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 6, 4 ], "pseudopotential_md5": [ "a21faa11481294a715e109d32908b245", "f84a115f23f9b72bbf9f1e82f94244d9", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.9455691913664293, 0, 0 ], [ 0, 3.965428996176182, 0 ], [ 0, 0, 3.8667744001425315 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 4.195095271637683 ], [ 0, 4.195095271637685, 0 ] ], [ [ 0, 0, 4.195095271637683 ], [ 0, 0, 0 ], [ 4.195095271637683, 0, 0 ] ], [ [ 0, 4.195095271637685, 0 ], [ 4.195095271637685, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 18, "MP_id": "mp-626799", "formula": "ReH3O5", "crystal_system": "triclinic", "point_group": "1", "space_group": "P1", "space_group_number": 1, "input_params": { "structure": "# generated using pymatgen\ndata_ReH3O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.83200000\n_cell_length_b 5.83200000\n_cell_length_c 7.67180948\n_cell_angle_alpha 112.33943470\n_cell_angle_beta 112.33943470\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReH3O5\n_chemical_formula_sum 'Re2 H6 O10'\n_cell_volume 220.03187950\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.87500000 0.12500000 0.25000000 1\n Re Re1 1 0.12500000 0.87500000 0.75000000 1\n H H2 1 0.48107800 0.78876500 0.29527700 1\n H H3 1 0.35378700 0.46509600 0.12916200 1\n H H4 1 0.33593400 0.64621300 0.37083800 1\n H H5 1 0.50651100 0.48107700 0.79527600 1\n H H6 1 0.66406600 0.35378700 0.62916200 1\n H H7 1 0.72462500 0.33593400 0.87083800 1\n O O8 1 0.37500000 0.62500000 0.25000000 1\n O O9 1 0.62500000 0.37500000 0.75000000 1\n O O10 1 0.73660000 0.31440000 0.40480000 1\n O O11 1 0.16820000 0.09040000 0.40480000 1\n O O12 1 0.31440000 0.16820000 0.90480000 1\n O O13 1 0.09040000 0.73660000 0.90480000 1\n O O14 1 0.26340000 0.68560000 0.59520000 1\n O O15 1 0.83180000 0.90960000 0.59520000 1\n O O16 1 0.68560000 0.83180000 0.09520000 1\n O O17 1 0.90960000 0.26340000 0.09520000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 6, 5 ], "pseudopotential_md5": [ "666b5941b7e39b8dd133bdd15a7807ce", "0fc3e6344aabf33cd3c7209e54d0eebd", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.63474935985702, -0.0004318060500982379, -0.05158073175819481 ], [ -0.00043180605009807724, 2.636914139546952, 0.00285726084967073 ], [ -0.05158073175819489, 0.0028572608496706398, 2.881384510750816 ] ], "dte": [ [ [ -0.10025006481959554, 0.22992192931497166, -0.11681198839557792 ], [ 0.22992192931497166, -0.16104418186196226, 0.016846348865965262 ], [ -0.11681198839557785, 0.016846348865965262, 0.44988805525919745 ] ], [ [ 0.22992192931497163, -0.16104418186196234, 0.016846348865965307 ], [ -0.16104418186196237, -0.03856693267472027, -0.09081741706381218 ], [ 0.016846348865965307, -0.09081741706381219, -0.48428147150645284 ] ], [ [ -0.11681198839557791, 0.016846348865965276, 0.44988805525919745 ], [ 0.016846348865965276, -0.09081741706381227, -0.48428147150645284 ], [ 0.44988805525919745, -0.4842814715064528, 0.16795385871258084 ] ] ] } },{ "nsites": 20, "MP_id": "mp-760762", "formula": "NbOF3", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_NbOF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.54446200\n_cell_length_b 5.57514500\n_cell_length_c 9.65895700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbOF3\n_chemical_formula_sum 'Nb4 O4 F12'\n_cell_volume 298.56975455\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.62676600 0.58131900 0.63936800 1\n Nb Nb1 1 0.87323400 0.41868100 0.13936800 1\n Nb Nb2 1 0.37323400 0.08131900 0.86063200 1\n Nb Nb3 1 0.12676600 0.91868100 0.36063200 1\n O O4 1 0.05435300 0.60424800 0.25829500 1\n O O5 1 0.44564700 0.39575200 0.75829500 1\n O O6 1 0.94564700 0.10424800 0.24170500 1\n O O7 1 0.55435300 0.89575200 0.74170500 1\n F F8 1 0.36317500 0.69445700 0.50594800 1\n F F9 1 0.80042700 0.66819800 0.01083000 1\n F F10 1 0.57264500 0.45054700 0.23072600 1\n F F11 1 0.92735500 0.54945300 0.73072600 1\n F F12 1 0.69957300 0.33180200 0.51083000 1\n F F13 1 0.13682500 0.30554300 0.00594800 1\n F F14 1 0.63682500 0.19445700 0.99405200 1\n F F15 1 0.19957300 0.16819800 0.48917000 1\n F F16 1 0.42735500 0.95054700 0.26927400 1\n F F17 1 0.07264500 0.04945300 0.76927400 1\n F F18 1 0.30042700 0.83180200 0.98917000 1\n F F19 1 0.86317500 0.80554300 0.49405200 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 6, 4 ], "pseudopotential_md5": [ "25c7cdfeba6cdcb245218a1c435aa626", "6a67bb186574a0a5520a65058db4c223", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 2.8717080775244086, 0, 0 ], [ 0, 3.619686293475987, 0 ], [ 0, 0, 3.1564677232095564 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -0.47548924178018886 ], [ 0, -0.47548924178018864, 0 ] ], [ [ 0, 0, -0.47548924178018864 ], [ 0, 0, 0 ], [ -0.47548924178018864, 0, 0 ] ], [ [ 0, -0.47548924178018864, 0 ], [ -0.47548924178018886, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 14, "MP_id": "mp-6253", "formula": "KLiBeF4", "crystal_system": "hexagonal", "point_group": "6", "space_group": "P6_3", "space_group_number": 173, "input_params": { "structure": "# generated using pymatgen\ndata_KLiBeF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.07390000\n_cell_length_b 5.07390000\n_cell_length_c 8.56740000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KLiBeF4\n_chemical_formula_sum 'K2 Li2 Be2 F8'\n_cell_volume 191.01324524\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.00000000 0.00000000 0.51600000 1\n K K1 1 0.00000000 0.00000000 0.01600000 1\n Li Li2 1 0.66666667 0.33333333 0.30000000 1\n Li Li3 1 0.33333333 0.66666667 0.80000000 1\n Be Be4 1 0.33333333 0.66666667 0.18700000 1\n Be Be5 1 0.66666667 0.33333333 0.68700000 1\n F F6 1 0.61200001 0.66300001 0.25600000 1\n F F7 1 0.66300001 0.05100000 0.75600000 1\n F F8 1 0.33333333 0.66666667 0.99500000 1\n F F9 1 0.66666667 0.33333333 0.49500000 1\n F F10 1 0.33699999 0.94900000 0.25600000 1\n F F11 1 0.38799999 0.33699999 0.75600000 1\n F F12 1 0.94900000 0.61200001 0.75600000 1\n F F13 1 0.05100000 0.38799999 0.25600000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 7, 7, 4 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "95920038c34b571d4602d3c8edc376fd", "71eb38186aae5de00092c739eca2551f", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 1.868298406791703, -1.219615047200691e-16, 0 ], [ 0, 1.8682984068043351, 0 ], [ 0, 0, 1.8908507272248465 ] ], "dte": [ [ [ 0, 0, 0.165734800264883 ], [ 0, 0, -1.5959760392854196e-12 ], [ 0.16573480026488302, -1.596001296866595e-12, 0 ] ], [ [ 0, 0, -1.5960034559238017e-12 ], [ 0, 0, 0.16573480026545134 ], [ -1.5960210830939263e-12, 0.16573480026545143, 0 ] ], [ [ 0.16573480026488302, -1.5960181498529695e-12, 0 ], [ -1.5959995804757467e-12, 0.16573480026545143, 0 ], [ 0, 0, -0.22241916953526011 ] ] ] } },{ "nsites": 20, "MP_id": "mp-754712", "formula": "NClO3", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_NClO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.10195900\n_cell_length_b 6.98872900\n_cell_length_c 11.94557600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NClO3\n_chemical_formula_sum 'N4 Cl4 O12'\n_cell_volume 342.44955892\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n N N0 1 0.16481900 0.98871700 0.53557900 1\n N N1 1 0.33518100 0.01128300 0.03557900 1\n N N2 1 0.66481900 0.51128300 0.46442100 1\n N N3 1 0.83518100 0.48871700 0.96442100 1\n Cl Cl4 1 0.21695200 0.95635300 0.75825700 1\n Cl Cl5 1 0.28304800 0.04364700 0.25825700 1\n Cl Cl6 1 0.71695200 0.54364700 0.24174300 1\n Cl Cl7 1 0.78304800 0.45635300 0.74174300 1\n O O8 1 0.02204900 0.92870900 0.45343400 1\n O O9 1 0.03179300 0.88566100 0.64002000 1\n O O10 1 0.12438700 0.89414500 0.04852900 1\n O O11 1 0.37561300 0.10585500 0.54852900 1\n O O12 1 0.46820700 0.11433900 0.14002000 1\n O O13 1 0.47795100 0.07129100 0.95343400 1\n O O14 1 0.52204900 0.57129100 0.54656600 1\n O O15 1 0.53179300 0.61433900 0.35998000 1\n O O16 1 0.62438700 0.60585500 0.95147100 1\n O O17 1 0.87561300 0.39414500 0.45147100 1\n O O18 1 0.96820700 0.38566100 0.85998000 1\n O O19 1 0.97795100 0.42870900 0.04656600 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 9, 5, 3 ], "pseudopotential_md5": [ "e138216fe41ba3e27e637b05d9f4fd1d", "4639aca3c71f2d7b4f16ff36478bfd25", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.1079984177976305, 0, 0 ], [ 0, 2.107986484456865, 0 ], [ 0, 0, 3.7983756325873426 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 1.383943390635686 ], [ 0, 1.383943390635686, 0 ] ], [ [ 0, 0, 1.383943390635686 ], [ 0, 0, 0 ], [ 1.383943390635686, 0, 0 ] ], [ [ 0, 1.383943390635686, 0 ], [ 1.383943390635686, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 20, "MP_id": "mp-625830", "formula": "Zn(HO)2", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_Zn(HO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.93000000\n_cell_length_b 5.17000000\n_cell_length_c 8.54700000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn(HO)2\n_chemical_formula_sum 'Zn4 H8 O8'\n_cell_volume 217.84679070\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.82200000 0.89800000 0.62600000 1\n Zn Zn1 1 0.32200000 0.60200000 0.37400000 1\n Zn Zn2 1 0.17800000 0.39800000 0.87400000 1\n Zn Zn3 1 0.67800000 0.10200000 0.12600000 1\n H H4 1 0.07689400 0.50045600 0.57665800 1\n H H5 1 0.57689400 0.99954400 0.42334200 1\n H H6 1 0.92310600 0.00045600 0.92334200 1\n H H7 1 0.42310600 0.49954400 0.07665800 1\n H H8 1 0.55975300 0.69757600 0.83194900 1\n H H9 1 0.05975300 0.80242400 0.16805100 1\n H H10 1 0.44024700 0.19757600 0.66805100 1\n H H11 1 0.94024700 0.30242400 0.33194900 1\n O O12 1 0.91300000 0.57200000 0.52300000 1\n O O13 1 0.41300000 0.92800000 0.47700000 1\n O O14 1 0.08700000 0.07200000 0.97700000 1\n O O15 1 0.58700000 0.42800000 0.02300000 1\n O O16 1 0.63800000 0.87600000 0.83000000 1\n O O17 1 0.13800000 0.62400000 0.17000000 1\n O O18 1 0.36200000 0.37600000 0.67000000 1\n O O19 1 0.86200000 0.12400000 0.33000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 6, 4 ], "pseudopotential_md5": [ "b7208972faba33e3ca323724c93f623b", "0fc3e6344aabf33cd3c7209e54d0eebd", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.7201227858747306, 0, 0 ], [ 0, 3.8665627086999246, 0 ], [ 0, 0, 4.539331453787812 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -10.513215323272188 ], [ 0, -10.513215323272188, 0 ] ], [ [ 0, 0, -10.513215323272187 ], [ 0, 0, 0 ], [ -10.513215323272187, 0, 0 ] ], [ [ 0, -10.513215323272187, 0 ], [ -10.513215323272187, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 16, "MP_id": "mp-28261", "formula": "Na4SnO3", "crystal_system": "monoclinic", "point_group": "m", "space_group": "Cc", "space_group_number": 9, "input_params": { "structure": "# generated using pymatgen\ndata_Na4SnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.82770000\n_cell_length_b 5.89420000\n_cell_length_c 8.83172835\n_cell_angle_alpha 83.46247617\n_cell_angle_beta 70.73548784\n_cell_angle_gamma 69.81300000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na4SnO3\n_chemical_formula_sum 'Na8 Sn2 O6'\n_cell_volume 268.78780794\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.54930000 0.75050000 0.93380000 1\n Na Na1 1 0.93580000 0.77840000 0.08640000 1\n Na Na2 1 0.68990000 0.30950000 0.71660000 1\n Na Na3 1 0.40650000 0.80950000 0.28340000 1\n Na Na4 1 0.72810000 0.74150000 0.50840000 1\n Na Na5 1 0.23650000 0.24150000 0.49160000 1\n Na Na6 1 0.02220000 0.27840000 0.91360000 1\n Na Na7 1 0.48310000 0.25050000 0.06620000 1\n O O8 1 0.63370000 0.03150000 0.32300000 1\n O O9 1 0.95670000 0.53150000 0.67700000 1\n O O10 1 0.69100000 0.48770000 0.13340000 1\n O O11 1 0.82440000 0.98770000 0.86660000 1\n O O12 1 0.17310000 0.04550000 0.12740000 1\n O O13 1 0.30050000 0.54550000 0.87260000 1\n Sn Sn14 1 0.84730000 0.24790000 0.28660000 1\n Sn Sn15 1 0.13390000 0.74790000 0.71340000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 4 ], "pseudopotential_md5": [ "46c0edc0dbb85158a81fb84cd55fe3e3", "6a67bb186574a0a5520a65058db4c223", "f84a115f23f9b72bbf9f1e82f94244d9" ] }, "dte_output": { "eps_inf": [ [ 3.7211269410198864, 0.0000015261857833299745, 0.09040290004429483 ], [ 0.000001526185783307099, 3.815092262878796, 0.0000018159507109330034 ], [ 0.09040290004429472, 0.0000018159507109330038, 3.821111273592441 ] ], "dte": [ [ [ -1.8847921417320619, -0.02662536304119864, 6.719516728129961 ], [ -0.026625363041198283, 1.4928542475612199, 0.005495439606221946 ], [ 6.719516728129961, 0.005495439606222017, -2.5669162982948337 ] ], [ [ -0.026625363041198256, 1.4928542475612199, 0.005495439606221972 ], [ 1.49285424756122, -0.0769986965297548, -1.1366641979546417 ], [ 0.005495439606222017, -1.1366641979546415, 0.0004088339112872612 ] ], [ [ 6.719516728129961, 0.005495439606222088, -2.5669162982948346 ], [ 0.005495439606222016, -1.1366641979546415, 0.0004088339112872611 ], [ -2.5669162982948346, 0.0004088339112872611, -0.7221534531954338 ] ] ] } },{ "nsites": 12, "MP_id": "mp-556120", "formula": "RbTl(SO4)2", "crystal_system": "trigonal", "point_group": "32", "space_group": "R32", "space_group_number": 155, "input_params": { "structure": "# generated using pymatgen\ndata_RbTl(SO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.93000011\n_cell_length_b 4.93000011\n_cell_length_c 8.83126458\n_cell_angle_alpha 73.79219128\n_cell_angle_beta 73.79219128\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbTl(SO4)2\n_chemical_formula_sum 'Rb1 Tl1 S2 O8'\n_cell_volume 175.96681271\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O0 1 0.29850000 0.29850000 0.10450000 1\n O O1 1 0.70150000 0.70150000 0.89550000 1\n O O2 1 0.06060000 0.77460000 0.66090000 1\n O O3 1 0.93940000 0.49610000 0.33910000 1\n O O4 1 0.49610000 0.22540000 0.33910000 1\n O O5 1 0.50390000 0.06060000 0.66090000 1\n O O6 1 0.77460000 0.50390000 0.66090000 1\n O O7 1 0.22540000 0.93940000 0.33910000 1\n Rb Rb8 1 0.00000000 0.00000000 0.00000000 1\n S S9 1 0.23950000 0.23950000 0.28150000 1\n S S10 1 0.76050000 0.76050000 0.71850000 1\n Tl Tl11 1 0.50000000 0.50000000 0.50000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 8, 8, 4 ], "pseudopotential_md5": [ "6a67bb186574a0a5520a65058db4c223", "a21faa11481294a715e109d32908b245", "d04d977d2ded0820968bcc89f46eb36a", "01930a1b5dccb652cca2e6c108cc28c3" ] }, "dte_output": { "eps_inf": [ [ 3.1170351700840615, -1.312009193740243e-11, -4.29058900736357e-12 ], [ -1.3119949571205325e-11, 3.117035170066347, 0 ], [ -4.2906789232688425e-12, -1.1102230246251565e-16, 3.0335014381852248 ] ], "dte": [ [ [ 2.2979795918185726, 2.4764380230017634e-10, 3.218512434355223e-10 ], [ 2.4764402163846964e-10, -2.297979591419743, 2.787313530565975e-10 ], [ 3.218512421280713e-10, 2.7873135192431166e-10, 0 ] ], [ [ 2.4764416522266133e-10, -2.297979591419743, 2.787313530565975e-10 ], [ -2.2979795914197427, 0, 0 ], [ 2.7873135192431177e-10, 0, 0 ] ], [ [ 3.2185124343552233e-10, 2.787313530565975e-10, 0 ], [ 2.787313530565975e-10, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 20, "MP_id": "mp-559736", "formula": "VAgO3", "crystal_system": "monoclinic", "point_group": "m", "space_group": "Cm", "space_group_number": 8, "input_params": { "structure": "# generated using pymatgen\ndata_VAgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57368235\n_cell_length_b 8.15380085\n_cell_length_c 9.51453397\n_cell_angle_alpha 104.83075493\n_cell_angle_beta 100.82449417\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VAgO3\n_chemical_formula_sum 'V4 Ag4 O12'\n_cell_volume 262.90255215\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.25216800 0.96092100 0.50433600 1\n Ag Ag1 1 0.00023150 0.49790300 0.00046300 1\n Ag Ag2 1 0.45091450 0.13778900 0.90182900 1\n Ag Ag3 1 0.55199600 0.86690400 0.10399200 1\n O O4 1 0.65185700 0.29376400 0.30371400 1\n O O5 1 0.73629650 0.76513400 0.47259300 1\n O O6 1 0.40862850 0.40283300 0.81725700 1\n O O7 1 0.12266000 0.01888200 0.24532000 1\n O O8 1 0.35121700 0.71337400 0.70243400 1\n O O9 1 0.88095300 0.98328900 0.76190600 1\n O O10 1 0.81420100 0.50792700 0.62840200 1\n O O11 1 0.26348650 0.24337000 0.52697300 1\n O O12 1 0.18880500 0.50158100 0.37761000 1\n O O13 1 0.96635900 0.76373400 0.93271800 1\n O O14 1 0.03795650 0.23710900 0.07591300 1\n O O15 1 0.59188750 0.59726500 0.18377500 1\n V V16 1 0.32342300 0.43680300 0.64684600 1\n V V17 1 0.87576900 0.77108900 0.75153800 1\n V V18 1 0.67743950 0.56611700 0.35487900 1\n V V19 1 0.12894100 0.23151300 0.25788200 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 10, 4, 4 ], "pseudopotential_md5": [ "f1387852c259f40e787bda5e49a25a92", "6a67bb186574a0a5520a65058db4c223", "60d5c9d44949638b2e1ea75987df6626" ] }, "dte_output": { "eps_inf": [ [ 6.49920718630529, 0, 0.431981459817369 ], [ 0, 7.13091614701837, 0 ], [ 0.431981459817368, 0, 6.51675411718601 ] ], "dte": [ [ [ -2.483351995567135, -0.037003081302709254, -2.288083476799578 ], [ -0.037003081302709, 1.271422043271643, -0.01353651945308084 ], [ -2.288083476799578, -0.013536519453081012, -1.1203051627727494 ] ], [ [ -0.037003081302709254, 1.271422043271643, -0.013536519453080743 ], [ 1.2714220432716452, -0.011491023415394448, 5.50767928824045 ], [ -0.013536519453080964, 5.507679288240424, -0.006825883786281694 ] ], [ [ -2.2880834767995752, -0.013536519453081259, -1.1203051627727494 ], [ -0.013536519453081182, 5.507679288240424, -0.006825883786281792 ], [ -1.1203051627727467, -0.006825883786281694, -8.08440775123305 ] ] ] } },{ "nsites": 20, "MP_id": "mp-606393", "formula": "NbBr3O", "crystal_system": "tetragonal", "point_group": "-42m", "space_group": "P-42_1m", "space_group_number": 113, "input_params": { "structure": "# generated using pymatgen\ndata_NbBr3O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.63450000\n_cell_length_b 11.63450000\n_cell_length_c 3.95260000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbBr3O\n_chemical_formula_sum 'Nb4 Br12 O4'\n_cell_volume 535.03022162\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.37520000 0.12480000 0.20000000 1\n Nb Nb1 1 0.62480000 0.87520000 0.20000000 1\n Nb Nb2 1 0.87520000 0.37520000 0.80000000 1\n Nb Nb3 1 0.12480000 0.62480000 0.80000000 1\n Br Br4 1 0.89650000 0.60350000 0.75700000 1\n Br Br5 1 0.39650000 0.89650000 0.24300000 1\n Br Br6 1 0.10350000 0.39650000 0.75700000 1\n Br Br7 1 0.10670000 0.83430000 0.74700000 1\n Br Br8 1 0.60350000 0.10350000 0.24300000 1\n Br Br9 1 0.83430000 0.89330000 0.25300000 1\n Br Br10 1 0.89330000 0.16570000 0.74700000 1\n Br Br11 1 0.66570000 0.39330000 0.74700000 1\n Br Br12 1 0.60670000 0.66570000 0.25300000 1\n Br Br13 1 0.16570000 0.10670000 0.25300000 1\n Br Br14 1 0.39330000 0.33430000 0.25300000 1\n Br Br15 1 0.33430000 0.60670000 0.74700000 1\n O O16 1 0.62460000 0.87540000 0.75900000 1\n O O17 1 0.12460000 0.62460000 0.24100000 1\n O O18 1 0.37540000 0.12460000 0.75900000 1\n O O19 1 0.87540000 0.37540000 0.24100000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 4, 4, 11 ], "pseudopotential_md5": [ "25c7cdfeba6cdcb245218a1c435aa626", "c1306e023d87d9d7963c7c888fe85e5e", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.927167108566579, 0, 0 ], [ 0, 4.927167108566579, 0 ], [ 0, 0, 4.564204915520996 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -0.9972337386560809 ], [ 0, -0.9972337386560809, 0 ] ], [ [ 0, 0, -0.9972337386560809 ], [ 0, 0, 0 ], [ -0.9972337386560809, 0, 0 ] ], [ [ 0, -0.9972337386560807, 0 ], [ -0.9972337386560807, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 20, "MP_id": "mp-9870", "formula": "K3Ta3(BO6)2", "crystal_system": "hexagonal", "point_group": "-6m2", "space_group": "P-62m", "space_group_number": 189, "input_params": { "structure": "# generated using pymatgen\ndata_K3Ta3(BO6)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.78158000\n_cell_length_b 8.78158000\n_cell_length_c 3.89902000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K3Ta3(BO6)2\n_chemical_formula_sum 'K3 Ta3 B2 O12'\n_cell_volume 260.39426741\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.40430001 0.00000000 0.50000000 1\n K K1 1 0.59569999 0.59569999 0.50000000 1\n K K2 1 0.00000000 0.40430001 0.50000000 1\n Ta Ta3 1 0.75363000 0.00000000 0.00000000 1\n Ta Ta4 1 0.24637000 0.24637000 0.00000000 1\n Ta Ta5 1 0.00000000 0.75363000 0.00000000 1\n B B6 1 0.33333333 0.66666667 0.00000000 1\n B B7 1 0.66666667 0.33333333 0.00000000 1\n O O8 1 0.81280001 0.49650001 0.00000000 1\n O O9 1 0.49650001 0.81280001 0.00000000 1\n O O10 1 0.18719999 0.68370000 0.00000000 1\n O O11 1 0.31630000 0.50349999 0.00000000 1\n O O12 1 0.50349999 0.31630000 0.00000000 1\n O O13 1 0.68370000 0.18719999 0.00000000 1\n O O14 1 0.73720001 0.00000000 0.50000000 1\n O O15 1 0.26279999 0.26279999 0.50000000 1\n O O16 1 0.00000000 0.73720001 0.50000000 1\n O O17 1 0.18150001 0.00000000 0.00000000 1\n O O18 1 0.81850000 0.81850000 0.00000000 1\n O O19 1 0.00000000 0.18150001 0.00000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 9 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "61ae21bc5ac1cb7e98efd27bc088f0ac", "a56ac0da7a5d90a8a4b533ffd7c59980", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.133819039902836, 0, 6.1069878835781604e-27 ], [ 0, 4.1338190399051, 1.0577613295568721e-26 ], [ -6.106987883578158e-27, 1.0577613295568723e-26, 4.381400840906487 ] ], "dte": [ [ [ -4.763411887154234e-13, 1.0154855799693814, 0 ], [ 1.0154855799693814, -1.5903944827755367e-13, 0 ], [ 0, 0, 0 ] ], [ [ 1.0154855799693814, -1.5903944827755367e-13, 0 ], [ -1.5937251518494122e-13, -1.0154855799697482, 0 ], [ 0, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 20, "MP_id": "mp-29526", "formula": "BrNO3", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_BrNO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03200000\n_cell_length_b 6.84900000\n_cell_length_c 12.01400000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BrNO3\n_chemical_formula_sum 'Br4 N4 O12'\n_cell_volume 331.76862835\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Br Br0 1 0.22624000 0.95937000 0.76483000 1\n Br Br1 1 0.72624000 0.54063000 0.23517000 1\n Br Br2 1 0.77376000 0.45937000 0.73517000 1\n Br Br3 1 0.27376000 0.04063000 0.26483000 1\n N N4 1 0.15950000 0.98480000 0.53720000 1\n N N5 1 0.65950000 0.51520000 0.46280000 1\n N N6 1 0.84050000 0.48480000 0.96280000 1\n N N7 1 0.34050000 0.01520000 0.03720000 1\n O O8 1 0.12750000 0.89620000 0.04880000 1\n O O9 1 0.62750000 0.60380000 0.95120000 1\n O O10 1 0.87250000 0.39620000 0.45120000 1\n O O11 1 0.37250000 0.10380000 0.54880000 1\n O O12 1 0.47080000 0.11330000 0.13110000 1\n O O13 1 0.97080000 0.38670000 0.86890000 1\n O O14 1 0.52920000 0.61330000 0.36890000 1\n O O15 1 0.02920000 0.88670000 0.63110000 1\n O O16 1 0.47780000 0.07120000 0.95330000 1\n O O17 1 0.97780000 0.42880000 0.04670000 1\n O O18 1 0.52220000 0.57120000 0.54670000 1\n O O19 1 0.02220000 0.92880000 0.45330000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 9, 5, 3 ], "pseudopotential_md5": [ "c1306e023d87d9d7963c7c888fe85e5e", "e138216fe41ba3e27e637b05d9f4fd1d", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.4192511592666226, 0, 0 ], [ 0, 2.4106322195696257, 0 ], [ 0, 0, 4.837563609525079 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 1.824479872566942 ], [ 0, 1.824479872566942, 0 ] ], [ [ 0, 0, 1.8244798725669422 ], [ 0, 0, 0 ], [ 1.8244798725669416, 0, 0 ] ], [ [ 0, 1.824479872566942, 0 ], [ 1.8244798725669422, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 20, "MP_id": "mp-27277", "formula": "PCl3O", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pna2_1", "space_group_number": 33, "input_params": { "structure": "# generated using pymatgen\ndata_PCl3O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.18500000\n_cell_length_b 5.74900000\n_cell_length_c 9.32600000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PCl3O\n_chemical_formula_sum 'P4 Cl12 O4'\n_cell_volume 492.45537319\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 1 0.18290000 0.13020000 0.75340000 1\n P P1 1 0.81710000 0.86980000 0.25340000 1\n P P2 1 0.68290000 0.36980000 0.75340000 1\n P P3 1 0.31710000 0.63020000 0.25340000 1\n Cl Cl4 1 0.35920000 0.82860000 0.42340000 1\n Cl Cl5 1 0.64080000 0.17140000 0.92340000 1\n Cl Cl6 1 0.85920000 0.67140000 0.42340000 1\n Cl Cl7 1 0.14080000 0.32860000 0.92340000 1\n Cl Cl8 1 0.01760000 0.91290000 0.75000000 1\n Cl Cl9 1 0.98240000 0.08710000 0.25000000 1\n Cl Cl10 1 0.51760000 0.58710000 0.75000000 1\n Cl Cl11 1 0.48240000 0.41290000 0.25000000 1\n Cl Cl12 1 0.15310000 0.33770000 0.58760000 1\n Cl Cl13 1 0.84690000 0.66230000 0.08760000 1\n Cl Cl14 1 0.65310000 0.16230000 0.58760000 1\n Cl Cl15 1 0.34690000 0.83770000 0.08760000 1\n O O16 1 0.32350000 0.01680000 0.77080000 1\n O O17 1 0.67650000 0.98320000 0.27080000 1\n O O18 1 0.82350000 0.48320000 0.77080000 1\n O O19 1 0.17650000 0.51680000 0.27080000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 7, 4 ], "pseudopotential_md5": [ "8f0c7b8a958a80a8fb54c5edbccaafb8", "4639aca3c71f2d7b4f16ff36478bfd25", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.507945136886662, 0, 0 ], [ 0, 2.615848778618182, 0 ], [ 0, 0, 2.7074815380239072 ] ], "dte": [ [ [ 0, 0, 0.046994016872595655 ], [ 0, 0, 0 ], [ 0.04699401687259564, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -0.2541277165511766 ], [ 0, -0.2541277165511766, 0 ] ], [ [ 0.04699401687259564, 0, 0 ], [ 0, -0.2541277165511766, 0 ], [ 0, 0, -0.8564476890150505 ] ] ] } },{ "nsites": 19, "MP_id": "mp-558990", "formula": "K2Sr(PO3)4", "crystal_system": "tetragonal", "point_group": "-4", "space_group": "I-4", "space_group_number": 82, "input_params": { "structure": "# generated using pymatgen\ndata_K2Sr(PO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.31923717\n_cell_length_b 7.31923717\n_cell_length_c 7.31923717\n_cell_angle_alpha 91.98627823\n_cell_angle_beta 118.85992465\n_cell_angle_gamma 118.85992465\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2Sr(PO3)4\n_chemical_formula_sum 'K2 Sr1 P4 O12'\n_cell_volume 281.85146899\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.00000000 0.67200000 0.67200000 1\n K K1 1 0.00000000 0.32800000 0.32800000 1\n O O2 1 0.75400000 0.88000000 0.00600000 1\n O O3 1 0.24600000 0.25200000 0.12600000 1\n O O4 1 0.87400000 0.99400000 0.74800000 1\n O O5 1 0.80800000 0.56700000 0.14500000 1\n O O6 1 0.19200000 0.33700000 0.75900000 1\n O O7 1 0.42900000 0.08000000 0.02900000 1\n O O8 1 0.57100000 0.60000000 0.65100000 1\n O O9 1 0.94900000 0.34900000 0.92000000 1\n O O10 1 0.57800000 0.24100000 0.43300000 1\n O O11 1 0.05100000 0.97100000 0.40000000 1\n O O12 1 0.12600000 0.87400000 0.12000000 1\n O O13 1 0.42200000 0.85500000 0.66300000 1\n P P14 1 0.37100000 0.12400000 0.18700000 1\n P P15 1 0.06300000 0.24700000 0.87600000 1\n P P16 1 0.93700000 0.81300000 0.18400000 1\n P P17 1 0.62900000 0.81600000 0.75300000 1\n Sr Sr18 1 0.50000000 0.25000000 0.75000000 1\n", "ecut": 44, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 3, 3, 3 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "6a67bb186574a0a5520a65058db4c223", "8f0c7b8a958a80a8fb54c5edbccaafb8", "9260f71663173a4ca5a763931b7ca0c9" ] }, "dte_output": { "eps_inf": [ [ 2.4633057559288662, 1.5404354163931976e-17, 5.043187972371998e-16 ], [ 0, 2.4633057559288662, -8.881784197001252e-16 ], [ 1.1102230246251565e-16, -1.1102230246251565e-16, 2.4047886574000152 ] ], "dte": [ [ [ -6.6532413403129464e-12, 2.217741407675243e-12, 0.20285029004614397 ], [ 2.2178098768241087e-12, -2.0092956425986947e-12, -0.17375712526609802 ], [ 0.20285029004614397, -0.17375712526609802, 4.138383845148708e-12 ] ], [ [ 2.2177585249624594e-12, -2.009287083955086e-12, -0.173757125266098 ], [ -2.0093384358167354e-12, 6.0278698105088665e-12, -0.20285029004065455 ], [ -0.173757125266098, -0.20285029004065455, 4.13832635282297e-12 ] ], [ [ 0.20285029004614408, -0.17375712526609802, 4.138309591988222e-12 ], [ -0.173757125266098, -0.20285029004065455, 4.138360943849871e-12 ], [ 4.1383267092754395e-12, 4.1383267092754395e-12, 7.970962732825202e-13 ] ] ] } },{ "nsites": 17, "MP_id": "mp-30300", "formula": "Cs3As5O9", "crystal_system": "trigonal", "point_group": "3m", "space_group": "P31m", "space_group_number": 157, "input_params": { "structure": "# generated using pymatgen\ndata_Cs3As5O9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.45500000\n_cell_length_b 8.45500000\n_cell_length_c 6.02620000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs3As5O9\n_chemical_formula_sum 'Cs3 As5 O9'\n_cell_volume 373.07950917\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.63370000 0.63370000 0.00000000 1\n Cs Cs1 1 0.00000000 0.36630000 0.00000000 1\n Cs Cs2 1 0.36630000 0.00000000 0.00000000 1\n As As3 1 0.66666667 0.33333333 0.47110000 1\n As As4 1 0.33333333 0.66666667 0.47110000 1\n As As5 1 0.26084000 0.26084000 0.50330000 1\n As As6 1 0.00000000 0.73916000 0.50330000 1\n As As7 1 0.73916000 0.00000000 0.50330000 1\n O O8 1 0.71370000 0.18590000 0.62210000 1\n O O9 1 0.81410000 0.52780000 0.62210000 1\n O O10 1 0.47220000 0.28630000 0.62210000 1\n O O11 1 0.18590000 0.71370000 0.62210000 1\n O O12 1 0.52780000 0.81410000 0.62210000 1\n O O13 1 0.28630000 0.47220000 0.62210000 1\n O O14 1 0.31280000 0.31280000 0.23580000 1\n O O15 1 0.00000000 0.68720000 0.23580000 1\n O O16 1 0.68720000 0.00000000 0.23580000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 7 ], "pseudopotential_md5": [ "b11fa3629c17689e64a0be5b0bb44663", "b7c975bd6799af77a50e149053ff0ea6", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.197071121219997, 4.0646623785589067e-16, 9.910741179060728e-29 ], [ 0, 3.1970711212182423, -1.7165907262791404e-28 ], [ 0, 0, 2.80877583667237 ] ], "dte": [ [ [ 1.2076238553413962e-16, 0.6573998076736308, 1.3690373705438652 ], [ 0.6573998076736308, -1.2076238553417177e-16, -1.3758076492815818e-11 ], [ 1.3690373705438659, -1.3757992063007281e-11, 0 ] ], [ [ 0.6573998076736308, -1.2076238553417177e-16, -1.3758031059692484e-11 ], [ -1.207623855341718e-16, -0.6573998076741558, 1.3690373705290717 ], [ -1.3757927606515809e-11, 1.3690373705290722, 0 ] ], [ [ 1.3690373705438659, -1.3757992063007281e-11, 0 ], [ -1.3757974022101891e-11, 1.3690373705290722, 0 ], [ 0, 0, -1.844984412574838 ] ] ] } },{ "nsites": 11, "MP_id": "mp-553374", "formula": "Cs4Sb2O5", "crystal_system": "monoclinic", "point_group": "m", "space_group": "Cm", "space_group_number": 8, "input_params": { "structure": "# generated using pymatgen\ndata_Cs4Sb2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.33048718\n_cell_length_b 6.33048718\n_cell_length_c 8.11500000\n_cell_angle_alpha 82.75095759\n_cell_angle_beta 82.75095759\n_cell_angle_gamma 66.33636537\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs4Sb2O5\n_chemical_formula_sum 'Cs4 Sb2 O5'\n_cell_volume 294.46106698\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.99350000 0.99350000 0.00120000 1\n Cs Cs1 1 0.99810000 0.99810000 0.50240000 1\n Cs Cs2 1 0.33321000 0.33321000 0.15309000 1\n Cs Cs3 1 0.66425000 0.66425000 0.84543000 1\n O O4 1 0.20090000 0.62290000 0.78550000 1\n O O5 1 0.83770000 0.40810000 0.19250000 1\n O O6 1 0.40810000 0.83770000 0.19250000 1\n O O7 1 0.62290000 0.20090000 0.78550000 1\n O O8 1 0.48330000 0.48330000 0.47270000 1\n Sb Sb9 1 0.35278000 0.35278000 0.66874000 1\n Sb Sb10 1 0.64834000 0.64834000 0.32916000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 5 ], "pseudopotential_md5": [ "b11fa3629c17689e64a0be5b0bb44663", "6a67bb186574a0a5520a65058db4c223", "f8f61f2b53a4efa1d1e5aa3360537152" ] }, "dte_output": { "eps_inf": [ [ 3.3588352674729705, 0, 0.08493597793374161 ], [ 0, 3.3912469148967745, 0 ], [ 0.08493597793374164, 0, 3.473243326356271 ] ], "dte": [ [ [ 0.45688810612871156, 0, 0.6941110383679083 ], [ 0, -0.5079819343322663, 0 ], [ 0.6941110383679083, 0, 0.875384226750249 ] ], [ [ 0, -0.5079819343322663, 0 ], [ -0.5079819343322663, 0, 0.6200172258103422 ], [ 0, 0.6200172258103422, 0 ] ], [ [ 0.6941110383679083, 0, 0.875384226750249 ], [ 0, 0.6200172258103422, 0 ], [ 0.875384226750249, 0, 0.8316544325140799 ] ] ] } },{ "nsites": 18, "MP_id": "mp-28918", "formula": "Sb2WO6", "crystal_system": "triclinic", "point_group": "1", "space_group": "P1", "space_group_number": 1, "input_params": { "structure": "# generated using pymatgen\ndata_Sb2WO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.10484473\n_cell_length_b 5.65280354\n_cell_length_c 9.28931900\n_cell_angle_alpha 95.77358938\n_cell_angle_beta 90.03056242\n_cell_angle_gamma 90.02939051\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb2WO6\n_chemical_formula_sum 'Sb4 W2 O12'\n_cell_volume 266.69905141\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.44057700 0.85154500 0.66645900 1\n Sb Sb1 1 0.05593600 0.35322000 0.66585800 1\n Sb Sb2 1 0.94015500 0.63266500 0.33178900 1\n Sb Sb3 1 0.55636100 0.13070500 0.33158800 1\n W W4 1 0.04371600 0.99639800 0.00845100 1\n W W5 1 0.54343300 0.48347700 0.98950000 1\n O O6 1 0.77724000 0.70666800 0.94365700 1\n O O7 1 0.73058800 0.21213200 0.94129800 1\n O O8 1 0.23078400 0.26866000 0.05618900 1\n O O9 1 0.27730200 0.77463800 0.05534800 1\n O O10 1 0.85483000 0.00221400 0.18656800 1\n O O11 1 0.13240400 0.97437100 0.80846500 1\n O O12 1 0.63320600 0.50511000 0.18980600 1\n O O13 1 0.35519300 0.47981000 0.81158500 1\n O O14 1 0.18522900 0.62888800 0.55643400 1\n O O15 1 0.31867400 0.13240900 0.56147200 1\n O O16 1 0.68450700 0.85465600 0.44158500 1\n O O17 1 0.81886500 0.35143500 0.43705000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 6, 4 ], "pseudopotential_md5": [ "f8f61f2b53a4efa1d1e5aa3360537152", "5cc2022f801fbc048d974ad783c099de", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 5.30168066742475, 0.0113072412198831, 0.00473490799171556 ], [ 0.011307241219883, 6.02635457480743, -0.413351117697867 ], [ 0.00473490799171556, -0.413351117697867, 6.70375866517406 ] ], "dte": [ [ [ -11.95733321618791, -0.1389517042705861, 0.0006317134788303521 ], [ -0.1389517042705861, -10.597750116750008, 2.7068655263535457 ], [ 0.0006317134788303521, 2.7068655263535457, 1.3768372075819864 ] ], [ [ -0.1389517042705861, -10.597750116750008, 2.7068655263535457 ], [ -10.597750116750008, 0.018585814932345856, 0.04575371357998102 ], [ 2.7068655263535457, 0.04575371357998102, 0.01680483325032336 ] ], [ [ 0.0006317134788303521, 2.7068655263535457, 1.3768372075819864 ], [ 2.7068655263535457, 0.04575371357998102, 0.01680483325032336 ], [ 1.3768372075819864, 0.01680483325032336, 0.2696687316282218 ] ] ] } },{ "nsites": 20, "MP_id": "mp-559377", "formula": "IOF3", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_IOF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.62000000\n_cell_length_b 5.70000000\n_cell_length_c 10.49000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IOF3\n_chemical_formula_sum 'I4 O4 F12'\n_cell_volume 336.03666000\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n I I0 1 0.31110000 0.06540000 0.85060000 1\n I I1 1 0.68890000 0.56540000 0.64940000 1\n I I2 1 0.81110000 0.43460000 0.14940000 1\n I I3 1 0.18890000 0.93460000 0.35060000 1\n O O4 1 0.55190000 0.94710000 0.78300000 1\n O O5 1 0.94810000 0.05290000 0.28300000 1\n O O6 1 0.05190000 0.55290000 0.21700000 1\n O O7 1 0.44810000 0.44710000 0.71700000 1\n F F8 1 0.09420000 0.88350000 0.75430000 1\n F F9 1 0.24920000 0.14070000 0.48130000 1\n F F10 1 0.40580000 0.11650000 0.25430000 1\n F F11 1 0.49340000 0.69840000 0.51940000 1\n F F12 1 0.00660000 0.30160000 0.01940000 1\n F F13 1 0.99340000 0.80160000 0.48060000 1\n F F14 1 0.74920000 0.35930000 0.51870000 1\n F F15 1 0.90580000 0.38350000 0.74570000 1\n F F16 1 0.50660000 0.19840000 0.98060000 1\n F F17 1 0.75080000 0.64070000 0.01870000 1\n F F18 1 0.59420000 0.61650000 0.24570000 1\n F F19 1 0.25080000 0.85930000 0.98130000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 6, 4 ], "pseudopotential_md5": [ "5ef4a49740ca641f136ea9d6dc184ba3", "6a67bb186574a0a5520a65058db4c223", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 2.531836566924866, 0, 0 ], [ 0, 2.4549790241750524, 0 ], [ 0, 0, 2.604041688811425 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -2.037039903955531 ], [ 0, -2.037039903955531, 0 ] ], [ [ 0, 0, -2.037039903955531 ], [ 0, 0, 0 ], [ -2.0370399039555314, 0, 0 ] ], [ [ 0, -2.0370399039555314, 0 ], [ -2.0370399039555327, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 20, "MP_id": "mp-23339", "formula": "NaBrO3", "crystal_system": "cubic", "point_group": "23", "space_group": "P2_13", "space_group_number": 198, "input_params": { "structure": "# generated using pymatgen\ndata_NaBrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.71000000\n_cell_length_b 6.71000000\n_cell_length_c 6.71000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaBrO3\n_chemical_formula_sum 'Na4 Br4 O12'\n_cell_volume 302.11171100\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.09000000 0.09000000 0.09000000 1\n Na Na1 1 0.41000000 0.91000000 0.59000000 1\n Na Na2 1 0.59000000 0.41000000 0.91000000 1\n Na Na3 1 0.91000000 0.59000000 0.41000000 1\n Br Br4 1 0.41000000 0.41000000 0.41000000 1\n Br Br5 1 0.09000000 0.59000000 0.91000000 1\n Br Br6 1 0.91000000 0.09000000 0.59000000 1\n Br Br7 1 0.59000000 0.91000000 0.09000000 1\n O O8 1 0.20000000 0.40000000 0.97000000 1\n O O9 1 0.70000000 0.10000000 0.03000000 1\n O O10 1 0.80000000 0.90000000 0.53000000 1\n O O11 1 0.10000000 0.03000000 0.70000000 1\n O O12 1 0.53000000 0.80000000 0.90000000 1\n O O13 1 0.03000000 0.70000000 0.10000000 1\n O O14 1 0.40000000 0.97000000 0.20000000 1\n O O15 1 0.97000000 0.20000000 0.40000000 1\n O O16 1 0.30000000 0.60000000 0.47000000 1\n O O17 1 0.47000000 0.30000000 0.60000000 1\n O O18 1 0.60000000 0.47000000 0.30000000 1\n O O19 1 0.90000000 0.53000000 0.80000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "46c0edc0dbb85158a81fb84cd55fe3e3", "c1306e023d87d9d7963c7c888fe85e5e", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.395495379310922, 0, 0 ], [ 0, 2.395495379310922, 0 ], [ 0, 0, 2.395495379310922 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -0.001376352597359908 ], [ 0, -0.001376352597359908, 0 ] ], [ [ 0, 0, -0.001376352597359908 ], [ 0, 0, 0 ], [ -0.001376352597359908, 0, 0 ] ], [ [ 0, -0.001376352597359908, 0 ], [ -0.001376352597359908, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 17, "MP_id": "mp-1004528", "formula": "CsB3PbF12", "crystal_system": "monoclinic", "point_group": "m", "space_group": "Cm", "space_group_number": 8, "input_params": { "structure": "# generated using pymatgen\ndata_CsB3PbF12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.71139951\n_cell_length_b 6.78975001\n_cell_length_c 6.78975001\n_cell_angle_alpha 95.80811736\n_cell_angle_beta 90.50385736\n_cell_angle_gamma 90.50385736\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsB3PbF12\n_chemical_formula_sum 'Cs1 B3 Pb1 F12'\n_cell_volume 307.78542229\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.49678300 0.99070300 0.99070300 1\n B B1 1 0.99202800 0.49463300 0.02179800 1\n B B2 1 0.99202800 0.02179800 0.49463300 1\n Cs Cs3 1 0.57851000 0.50777100 0.50777100 1\n F F4 1 0.40362200 0.16341700 0.93746200 1\n F F5 1 0.40362200 0.93746200 0.16341700 1\n F F6 1 0.46908000 0.83756800 0.83756800 1\n F F7 1 0.70172900 0.03049000 0.03049000 1\n F F8 1 0.89174000 0.64177000 0.91853500 1\n F F9 1 0.89337800 0.47045100 0.19637900 1\n F F10 1 0.98185300 0.31391400 0.89431700 1\n F F11 1 0.18865000 0.55622100 0.05348300 1\n F F12 1 0.89337800 0.19637900 0.47045100 1\n F F13 1 0.89174000 0.91853500 0.64177000 1\n F F14 1 0.98185300 0.89431700 0.31391400 1\n F F15 1 0.18865000 0.05348300 0.55622100 1\n Pb Pb16 1 0.05138800 0.97108700 0.97108700 1\n", "ecut": 38, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 6, 6 ], "pseudopotential_md5": [ "a56ac0da7a5d90a8a4b533ffd7c59980", "b11fa3629c17689e64a0be5b0bb44663", "82c09b18983741da05a8b805736f3791", "f3e4d22595fe0a0fe89ff4a376f9cf5c" ] }, "dte_output": { "eps_inf": [ [ 1.8875924240343276, 0, -0.0029198192829958483 ], [ 0, 1.9147025037487653, 0 ], [ -0.0029198192829958426, 0, 1.9202043018903274 ] ], "dte": [ [ [ 0.1674764819166108, 0, 0.22289246341295957 ], [ 0, -0.11403851644796516, 0 ], [ 0.22289246341295949, 0, -0.15288238314550998 ] ], [ [ 0, -0.11403851644796516, 0 ], [ -0.11403851644796513, 0, 0.33879547322421355 ], [ 0, 0.3387954732242134, 0 ] ], [ [ 0.22289246341295965, 0, -0.15288238314550998 ], [ 0, 0.3387954732242134, 0 ], [ -0.15288238314550998, 0, -0.43892916463576126 ] ] ] } },{ "nsites": 14, "MP_id": "mp-754585", "formula": "V2O5", "crystal_system": "triclinic", "point_group": "1", "space_group": "P1", "space_group_number": 1, "input_params": { "structure": "# generated using pymatgen\ndata_V2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.65077116\n_cell_length_b 5.67928355\n_cell_length_c 10.24455662\n_cell_angle_alpha 98.19524709\n_cell_angle_beta 98.08895246\n_cell_angle_gamma 118.61254888\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2O5\n_chemical_formula_sum 'V4 O10'\n_cell_volume 277.28931144\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.73308859 0.89273601 0.15169559 1\n V V1 1 0.33120993 0.99333993 0.34859257 1\n V V2 1 0.63921001 0.98698498 0.65164033 1\n V V3 1 0.73785757 0.58391094 0.84860758 1\n O O4 1 0.62524657 0.62772971 0.00075715 1\n O O5 1 0.88040884 0.18960612 0.11637468 1\n O O6 1 0.44954375 0.85192947 0.22415401 1\n O O7 1 0.97475326 0.87626496 0.27653623 1\n O O8 1 0.51043082 0.32516691 0.38368904 1\n O O9 1 0.37579608 0.87861745 0.49944973 1\n O O10 1 0.93922582 0.12969345 0.61687120 1\n O O11 1 0.60323078 0.71164065 0.72780151 1\n O O12 1 0.62124965 0.23151152 0.77269835 1\n O O13 1 0.07113231 0.75954789 0.88292302 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 4 ], "pseudopotential_md5": [ "60d5c9d44949638b2e1ea75987df6626", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.47599531120891, -0.458624243053082, 0.00488279315193216 ], [ -0.458624243053082, 2.9811688018008, 0.00571983808784229 ], [ 0.00488279315193219, 0.0057198380878426, 3.99116657369803 ] ], "dte": [ [ [ -8.163750772525585, -2.2898026478784907, -0.04024337008842773 ], [ -2.2898026478784907, 2.0727900110467052, 0.018389866036457817 ], [ -0.040243370088427245, 0.018389866036458525, -1.8191215727757104 ] ], [ [ -2.2898026478784907, 2.0727900110467052, 0.018389866036458157 ], [ 2.0727900110467052, -7.434176560508644, -0.13509321650001888 ], [ 0.01838986603645811, -0.13509321650001913, -3.592981116909423 ] ], [ [ -0.04024337008842651, 0.018389866036458355, -1.8191215727757104 ], [ 0.018389866036458064, -0.13509321650001913, -3.592981116909423 ], [ -1.8191215727757104, -3.592981116909423, -0.15554627214087788 ] ] ] } },{ "nsites": 20, "MP_id": "mp-8537", "formula": "S(OF)2", "crystal_system": "tetragonal", "point_group": "422", "space_group": "P4_12_12", "space_group_number": 92, "input_params": { "structure": "# generated using pymatgen\ndata_S(OF)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.17600000\n_cell_length_b 5.17600000\n_cell_length_c 11.68500000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural S(OF)2\n_chemical_formula_sum 'S4 O8 F8'\n_cell_volume 313.05255456\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n S S0 1 0.92111000 0.92111000 0.50000000 1\n S S1 1 0.57889000 0.42111000 0.75000000 1\n S S2 1 0.42111000 0.57889000 0.25000000 1\n S S3 1 0.07889000 0.07889000 0.00000000 1\n O O4 1 0.99060000 0.67560000 0.46383000 1\n O O5 1 0.00940000 0.32440000 0.96383000 1\n O O6 1 0.67560000 0.99060000 0.53617000 1\n O O7 1 0.17560000 0.50940000 0.21383000 1\n O O8 1 0.49060000 0.82440000 0.28617000 1\n O O9 1 0.32440000 0.00940000 0.03617000 1\n O O10 1 0.82440000 0.49060000 0.71383000 1\n O O11 1 0.50940000 0.17560000 0.78617000 1\n F F12 1 0.61010000 0.49820000 0.15780000 1\n F F13 1 0.11010000 0.00180000 0.59220000 1\n F F14 1 0.99820000 0.88990000 0.90780000 1\n F F15 1 0.00180000 0.11010000 0.40780000 1\n F F16 1 0.50180000 0.38990000 0.34220000 1\n F F17 1 0.88990000 0.99820000 0.09220000 1\n F F18 1 0.38990000 0.50180000 0.65780000 1\n F F19 1 0.49820000 0.61010000 0.84220000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 3 ], "pseudopotential_md5": [ "d04d977d2ded0820968bcc89f46eb36a", "6a67bb186574a0a5520a65058db4c223", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 1.88687296281949, 0, 0 ], [ 0, 1.88687296281949, 0 ], [ 0, 0, 1.8319541795743999 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -1.23868532607386e-12 ], [ 0, -1.238685325890521e-12, 0 ] ], [ [ 0, 0, -1.23868532607386e-12 ], [ 0, 0, 0 ], [ -1.238685325890521e-12, 0, 0 ] ], [ [ 0, -1.23868532607386e-12, 0 ], [ -1.23868532607386e-12, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 8, "MP_id": "mp-997023", "formula": "CuBrO2", "crystal_system": "triclinic", "point_group": "1", "space_group": "P1", "space_group_number": 1, "input_params": { "structure": "# generated using pymatgen\ndata_CuBrO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.66474007\n_cell_length_b 6.79469000\n_cell_length_c 6.90165000\n_cell_angle_alpha 70.45422931\n_cell_angle_beta 88.92329368\n_cell_angle_gamma 86.69762750\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuBrO2\n_chemical_formula_sum 'Cu2 Br2 O4'\n_cell_volume 161.68415562\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.49503000 0.08774000 0.68453000 1\n Cu Cu1 1 0.04712000 0.75503000 0.33104000 1\n Br Br2 1 0.56592000 0.61928000 0.18548000 1\n Br Br3 1 0.97574000 0.23085000 0.82317000 1\n O O4 1 0.80122000 0.09313000 0.45403000 1\n O O5 1 0.22326000 0.85565000 0.67963000 1\n O O6 1 0.72153000 0.98383000 0.33902000 1\n O O7 1 0.33414000 0.74624000 0.56465000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 11, 6, 6 ], "pseudopotential_md5": [ "b0d81a5826bd6cd72c8cc71f12f95127", "c1306e023d87d9d7963c7c888fe85e5e", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 10.133878494661996, -0.071175315555624, -0.009416077452977777 ], [ -0.07117531555562401, 5.1230488378892876, 1.4339109813299766 ], [ -0.009416077452977775, 1.4339109813299769, 4.482405524611462 ] ], "dte": [ [ [ -7.186288561911368, -7.59664158839977, 7.702736820111312 ], [ -7.59664158839977, -29.87432753587208, 15.628420941739632 ], [ 7.702736820111311, 15.628420941739632, 51.28506988808703 ] ], [ [ -7.59664158839977, -29.874327535872084, 15.628420941739632 ], [ -29.874327535872073, 26.967396792569645, -5.382190480997065 ], [ 15.628420941739632, -5.382190480997065, -0.23411066291064692 ] ], [ [ 7.702736820111312, 15.628420941739632, 51.28506988808703 ], [ 15.628420941739632, -5.382190480997065, -0.23411066291064692 ], [ 51.28506988808703, -0.23411066291064692, -0.9749844486267659 ] ] ] } },{ "nsites": 6, "MP_id": "mp-7868", "formula": "PtO2", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_PtO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.10000000\n_cell_length_b 3.10000000\n_cell_length_c 8.32000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PtO2\n_chemical_formula_sum 'Pt2 O4'\n_cell_volume 69.24323433\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 1 0.66666667 0.33333333 0.50000000 1\n Pt Pt1 1 0.33333333 0.66666667 0.00000000 1\n O O2 1 0.00000000 0.00000000 0.12500000 1\n O O3 1 0.00000000 0.00000000 0.62500000 1\n O O4 1 0.33333333 0.66666667 0.37500000 1\n O O5 1 0.66666667 0.33333333 0.87500000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 11, 11, 4 ], "pseudopotential_md5": [ "0b47193d1f7ff4c51b2fbee7fa5bd587", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 11.213048591823911, -1.006522128770006e-10, -5.406149463996319e-28 ], [ -1.0065281941251669e-10, 11.213048591904853, -9.363725545149826e-28 ], [ 5.406149464180888e-28, -9.363725545149826e-28, 4.978920057009371 ] ], "dte": [ [ [ 0, 0, -12.369379272483473 ], [ 0, 0, -4.865978506587284e-10 ], [ -12.369379272483473, -4.865967358563726e-10, 0 ] ], [ [ 0, 0, -4.865967187159723e-10 ], [ 0, 0, -12.369379273284151 ], [ -4.86598335159232e-10, -12.369379273284151, 0 ] ], [ [ -12.369379272483476, -4.865977516463697e-10, 0 ], [ -4.86598335159232e-10, -12.369379273284151, 0 ], [ 0, 0, -2.8051711638900643 ] ] ] } },{ "nsites": 4, "MP_id": "mp-672", "formula": "CdS", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_CdS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09070000\n_cell_length_b 4.09070000\n_cell_length_c 6.64110000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdS\n_chemical_formula_sum 'Cd2 S2'\n_cell_volume 96.24228224\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.66666667 0.33333333 0.50000000 1\n Cd Cd1 1 0.33333333 0.66666667 0.00000000 1\n S S2 1 0.66666667 0.33333333 0.87700000 1\n S S3 1 0.33333333 0.66666667 0.37700000 1\n", "ecut": 51, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 11, 11, 7 ], "pseudopotential_md5": [ "63f721ceaa49246271c7eb307fabe70e", "d04d977d2ded0820968bcc89f46eb36a" ] }, "dte_output": { "eps_inf": [ [ 6.501234242658266, 0, 2.6219963657644914e-26 ], [ 0, 6.501234242601613, -1.3624292768224992e-25 ], [ 2.62199636576449e-26, -4.541430922741664e-26, 6.4415296798309525 ] ], "dte": [ [ [ 0, 0, -6.244898044116914 ], [ 0, 0, -5.628400405518745e-9 ], [ -6.24489804411691, -5.628400405518745e-9, 0 ] ], [ [ 0, 0, -5.628399619456726e-9 ], [ 0, 0, -6.244898050551719 ], [ -5.628399966585759e-9, -6.244898050551719, 0 ] ], [ [ -6.24489804411691, -5.628401211513368e-9, 0 ], [ -5.628399966585759e-9, -6.244898050551719, 0 ], [ 0, 0, 10.47486805349567 ] ] ] } },{ "nsites": 10, "MP_id": "mp-8943", "formula": "PtF4", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Fdd2", "space_group_number": 43, "input_params": { "structure": "# generated using pymatgen\ndata_PtF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.45022018\n_cell_length_b 5.45022018\n_cell_length_c 5.58110751\n_cell_angle_alpha 105.55436375\n_cell_angle_beta 105.55436375\n_cell_angle_gamma 116.79601478\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PtF4\n_chemical_formula_sum 'Pt2 F8'\n_cell_volume 127.13992355\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n F F0 1 0.58410000 0.30590000 0.32600000 1\n F F1 1 0.97990000 0.25810000 0.67400000 1\n F F2 1 0.99450000 0.22130000 0.18180000 1\n F F3 1 0.03950000 0.81270000 0.81820000 1\n F F4 1 0.47130000 0.74450000 0.68180000 1\n F F5 1 0.06270000 0.78950000 0.31820000 1\n F F6 1 0.50810000 0.72990000 0.17400000 1\n F F7 1 0.55590000 0.33410000 0.82600000 1\n Pt Pt8 1 0.75000000 0.75000000 0.00000000 1\n Pt Pt9 1 0.00000000 0.50000000 0.50000000 1\n", "ecut": 38, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 7 ], "pseudopotential_md5": [ "82c09b18983741da05a8b805736f3791", "0b47193d1f7ff4c51b2fbee7fa5bd587" ] }, "dte_output": { "eps_inf": [ [ 5.29935383523118, 0, 0 ], [ 0, 5.478742993497194, 0 ], [ 0, 0, 3.4659004153779662 ] ], "dte": [ [ [ 0, 2.896158511243418e-8, 64.01367495910479 ], [ 2.8961566856858525e-8, 0, 0 ], [ 64.01367495910479, 0, 0 ] ], [ [ 2.8961566856858525e-8, 0, 0 ], [ 0, 0, 59.60119572589512 ], [ 0, 59.60119572589512, -1.1158150149849149e-8 ] ], [ [ 64.01367495910478, 0, 0 ], [ 0, 59.60119572589512, -1.1158142476777406e-8 ], [ 0, -1.1158142476777406e-8, -2.3895242815009463 ] ] ] } },{ "nsites": 10, "MP_id": "mp-552185", "formula": "AgNO3", "crystal_system": "trigonal", "point_group": "3m", "space_group": "R3c", "space_group_number": 161, "input_params": { "structure": "# generated using pymatgen\ndata_AgNO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.27847428\n_cell_length_b 6.27847428\n_cell_length_c 6.27847428\n_cell_angle_alpha 48.52626759\n_cell_angle_beta 48.52626759\n_cell_angle_gamma 48.52626759\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgNO3\n_chemical_formula_sum 'Ag2 N2 O6'\n_cell_volume 127.43632486\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.00000000 0.00000000 0.00000000 1\n Ag Ag1 1 0.50000000 0.50000000 0.50000000 1\n N N2 1 0.22450000 0.22450000 0.22450000 1\n N N3 1 0.72450000 0.72450000 0.72450000 1\n O O4 1 0.99560000 0.64500000 0.52180000 1\n O O5 1 0.14500000 0.49560000 0.02180000 1\n O O6 1 0.64500000 0.52180000 0.99560000 1\n O O7 1 0.52180000 0.99560000 0.64500000 1\n O O8 1 0.02180000 0.14500000 0.49560000 1\n O O9 1 0.49560000 0.02180000 0.14500000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 6 ], "pseudopotential_md5": [ "f1387852c259f40e787bda5e49a25a92", "e138216fe41ba3e27e637b05d9f4fd1d", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.403823868104438, 0, 0 ], [ 0, 4.403823868051496, -5.84478418481039e-12 ], [ 0, -5.8458743681164656e-12, 2.8312826052017943 ] ], "dte": [ [ [ 0, 15.149424626638066, 10.00847168822453 ], [ 15.149424626638066, 0, 0 ], [ 10.008471688224542, 0, 0 ] ], [ [ 15.149424626638067, 0, 0 ], [ 0, -15.149424626530207, 10.008471688068859 ], [ 0, 10.008471688068864, -1.8885121831567607e-11 ] ], [ [ 10.008471688224528, 0, 0 ], [ 0, 10.00847168806886, -1.888436466400826e-11 ], [ 0, -1.887951879162848e-11, 5.91719438302201 ] ] ] } },{ "nsites": 10, "MP_id": "mp-28405", "formula": "S(ClO)2", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Fdd2", "space_group_number": 43, "input_params": { "structure": "# generated using pymatgen\ndata_S(ClO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.42200000\n_cell_length_b 5.83590139\n_cell_length_c 8.17509494\n_cell_angle_alpha 81.13836675\n_cell_angle_beta 70.63305318\n_cell_angle_gamma 62.31965107\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural S(ClO)2\n_chemical_formula_sum 'S2 Cl4 O4'\n_cell_volume 216.11116042\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cl Cl0 1 0.69734000 0.73552000 0.90908000 1\n Cl Cl1 1 0.35642000 0.23552000 0.59092000 1\n Cl Cl2 1 0.18286000 0.76448000 0.40908000 1\n Cl Cl3 1 0.34194000 0.26448000 0.09092000 1\n O O4 1 0.85970000 0.88980000 0.14300000 1\n O O5 1 0.75270000 0.38980000 0.35700000 1\n O O6 1 0.89250000 0.11020000 0.85700000 1\n O O7 1 0.49950000 0.61020000 0.64300000 1\n S S8 1 0.75000000 0.00000000 0.00000000 1\n S S9 1 0.50000000 0.50000000 0.50000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 8, 7, 5 ], "pseudopotential_md5": [ "4639aca3c71f2d7b4f16ff36478bfd25", "6a67bb186574a0a5520a65058db4c223", "d04d977d2ded0820968bcc89f46eb36a" ] }, "dte_output": { "eps_inf": [ [ 2.640060544776956, 0, 0 ], [ 0, 2.400381257256987, 0 ], [ 0, 0, 2.4658036770493794 ] ], "dte": [ [ [ 0, 0, 0.6780694144786826 ], [ 0, 0, 0.0004427237829540795 ], [ 0.6780694144786825, 0.0004427237829540795, 0.0005260407831073927 ] ], [ [ 0, 0, 0.0004427237829540795 ], [ 0, 0, -0.39529344445450715 ], [ 0.0004427237829540795, -0.39529344445450715, 0.0024074232583485063 ] ], [ [ 0.6780694144786826, 0.0004427237829540795, 0.000526040783107424 ], [ 0.00044272378295407956, -0.39529344445450715, 0.0024074232583485176 ], [ 0.0005260407831073348, 0.0024074232583485406, -0.9398055974568343 ] ] ] } },{ "nsites": 9, "MP_id": "mp-550959", "formula": "KNiIO6", "crystal_system": "trigonal", "point_group": "3", "space_group": "P3", "space_group_number": 143, "input_params": { "structure": "# generated using pymatgen\ndata_KNiIO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03572690\n_cell_length_b 5.03572690\n_cell_length_c 6.11835600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KNiIO6\n_chemical_formula_sum 'K1 Ni1 I1 O6'\n_cell_volume 134.36610065\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.00000000 0.00000000 0.00013100 1\n Ni Ni1 1 0.33333333 0.66666667 0.49979300 1\n I I2 1 0.66666667 0.33333333 0.50010300 1\n O O3 1 0.37607700 0.99786500 0.67502000 1\n O O4 1 0.00213500 0.37821200 0.67502000 1\n O O5 1 0.62178800 0.62392300 0.67502000 1\n O O6 1 0.00206400 0.62391000 0.32497100 1\n O O7 1 0.62184600 0.99793600 0.32497100 1\n O O8 1 0.37609000 0.37815400 0.32497100 1\n", "ecut": 49, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 7, 7, 6 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "154c27db734b14e0dd500c29763a022f", "5ef4a49740ca641f136ea9d6dc184ba3", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 6.90516606796607, 3.58275527385455e-11, 0 ], [ 3.58277851830735e-11, 6.90516606787054, 0 ], [ 0, 0, 2.63212398932981 ] ], "dte": [ [ [ -0.6081722731454703, -11.289013100367255, -0.03498240896060062 ], [ -11.289013100367255, 0.6081723434504226, 1.0474355053874222e-9 ], [ -0.03498240896060062, 1.0474355053874222e-9, -6.019976322077611e-10 ] ], [ [ -11.289013100367255, 0.6081723434504251, 1.0474355044993487e-9 ], [ 0.6081723434504226, 11.289013059516657, -0.034982407750315345 ], [ 1.047435501335666e-9, -0.034982407750315345, 3.475634950050742e-10 ] ], [ [ -0.03498240896060062, 1.047435506489565e-9, -6.019976322077611e-10 ], [ 1.047435501335666e-9, -0.034982407750315345, 3.475634950050742e-10 ], [ -6.019976322077611e-10, 3.475634950050742e-10, 0.03620452014262638 ] ] ] } },{ "nsites": 10, "MP_id": "mp-1340", "formula": "Ga2Se3", "crystal_system": "monoclinic", "point_group": "m", "space_group": "Cc", "space_group_number": 9, "input_params": { "structure": "# generated using pymatgen\ndata_Ga2Se3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.66000000\n_cell_length_b 6.70965908\n_cell_length_c 6.66000000\n_cell_angle_alpha 81.12071437\n_cell_angle_beta 71.88000000\n_cell_angle_gamma 60.24452698\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga2Se3\n_chemical_formula_sum 'Ga4 Se6'\n_cell_volume 245.55801724\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.21310000 0.51360000 0.50330000 1\n Ga Ga1 1 0.72670000 0.48640000 0.00330000 1\n Ga Ga2 1 0.57980000 0.84040000 0.50000000 1\n Ga Ga3 1 0.42020000 0.15960000 1.00000000 1\n Se Se4 1 0.41400000 0.83640000 0.88840000 1\n Se Se5 1 0.25040000 0.16360000 0.38840000 1\n Se Se6 1 0.94810000 0.84140000 0.36320000 1\n Se Se7 1 0.78950000 0.15860000 0.86320000 1\n Se Se8 1 0.61610000 0.48560000 0.39270000 1\n Se Se9 1 0.10170000 0.51440000 0.89270000 1\n", "ecut": 43, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 7 ], "pseudopotential_md5": [ "e392652e1bbb8ec72d6cb1a4f1fca02a", "fa0729850e676065240795e36d739da6" ] }, "dte_output": { "eps_inf": [ [ 8.384904529007168, -3.35342364799036e-11, -0.17641343306979984 ], [ -3.353317623577823e-11, 8.38263482347405, 0 ], [ -0.17641343306979973, 0, 8.901718585629087 ] ], "dte": [ [ [ -53.03971838982405, -0.05203650313705199, -39.527740901995735 ], [ -0.05203650313706626, 72.12362598536892, 0.21823327649761545 ], [ -39.527740901995735, 0.21823327649762553, 9.495313861298126 ] ], [ [ -0.05203650313706191, 72.12362598536892, 0.21823327649761418 ], [ 72.12362598536892, 0, -56.936687559669046 ], [ 0.21823327649761742, -56.93668755966903, 0 ] ], [ [ -39.527740901995735, 0.21823327649761992, 9.495313861298118 ], [ 0.21823327649761742, -56.93668755966903, 0 ], [ 9.495313861298118, 0, 134.67410208448828 ] ] ] } },{ "nsites": 10, "MP_id": "mp-7667", "formula": "K2S3", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Cmc2_1", "space_group_number": 36, "input_params": { "structure": "# generated using pymatgen\ndata_K2S3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.15850788\n_cell_length_b 6.15850788\n_cell_length_c 7.47300000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 107.20173117\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2S3\n_chemical_formula_sum 'K4 S6'\n_cell_volume 270.75211850\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.57320000 0.42680000 0.66290000 1\n K K1 1 0.42680000 0.57320000 0.16290000 1\n K K2 1 0.10570000 0.89430000 0.38550000 1\n K K3 1 0.89430000 0.10570000 0.88550000 1\n S S4 1 0.61270000 0.93370000 0.50000000 1\n S S5 1 0.38730000 0.06630000 0.00000000 1\n S S6 1 0.06630000 0.38730000 0.50000000 1\n S S7 1 0.93370000 0.61270000 0.00000000 1\n S S8 1 0.20590000 0.79410000 0.84230000 1\n S S9 1 0.79410000 0.20590000 0.34230000 1\n", "ecut": 36, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 6 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "d04d977d2ded0820968bcc89f46eb36a" ] }, "dte_output": { "eps_inf": [ [ 5.242174218298803, 0, 0 ], [ 0, 3.4299246056329444, 0 ], [ 0, 0, 4.218858765174819 ] ], "dte": [ [ [ 0, 0, 67.84003287793932 ], [ 0, 0, 0 ], [ 67.84003287793932, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 4.174394891519003 ], [ 0, 4.174394891519007, 0 ] ], [ [ 67.84003287793932, 0, 0 ], [ 0, 4.174394891519007, 0 ], [ 0, 0, 82.39261798287048 ] ] ] } },{ "nsites": 6, "MP_id": "mp-7826", "formula": "HgO", "crystal_system": "trigonal", "point_group": "32", "space_group": "P3_121", "space_group_number": 152, "input_params": { "structure": "# generated using pymatgen\ndata_HgO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57700000\n_cell_length_b 3.57700000\n_cell_length_c 8.68100000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgO\n_chemical_formula_sum 'Hg3 O3'\n_cell_volume 96.19184799\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.25500000 0.25500000 0.00000000 1\n Hg Hg1 1 0.00000000 0.74500000 0.66666667 1\n Hg Hg2 1 0.74500000 0.00000000 0.33333333 1\n O O3 1 0.54000000 0.54000000 0.50000000 1\n O O4 1 0.00000000 0.46000000 0.16666667 1\n O O5 1 0.46000000 0.00000000 0.83333333 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 11, 11, 4 ], "pseudopotential_md5": [ "8498ae09a9c21c6f6fe5589a5e2a2fcc", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 5.915205932133609, -4.1981855619121694e-11, 9.595348534209858e-25 ], [ -4.198241754238552e-11, 5.915205932157407, -8.309815588750166e-25 ], [ 4.797674267140417e-25, -8.309815588750164e-25, 7.128055078961803 ] ], "dte": [ [ [ 19.609839390581673, 3.349877577962764e-10, -0.0000010169704533755103 ], [ 3.349845478560429e-10, -19.609839390676633, 8.80722247510473e-7 ], [ -0.0000010169704533911215, 8.807222475239926e-7, 0 ] ], [ [ 3.349841456030217e-10, -19.609839390676626, 8.80722247510473e-7 ], [ -19.609839390676633, 0, 0 ], [ 8.807222475239927e-7, 0, 0 ] ], [ [ -0.00000101697045337551, 8.807222475104727e-7, 0 ], [ 8.80722247510473e-7, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 6, "MP_id": "mp-626785", "formula": "KHO", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Cmc2_1", "space_group_number": 36, "input_params": { "structure": "# generated using pymatgen\ndata_KHO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95000000\n_cell_length_b 4.03000000\n_cell_length_c 6.03246426\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 109.11075236\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KHO\n_chemical_formula_sum 'K2 H2 O2'\n_cell_volume 90.73545000\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.04161700 0.90541500 0.08323400 1\n H H1 1 0.95838300 0.40541500 0.91676600 1\n K K2 1 0.36000000 0.75000000 0.72000000 1\n K K3 1 0.64000000 0.25000000 0.28000000 1\n O O4 1 0.11000000 0.75000000 0.22000000 1\n O O5 1 0.89000000 0.25000000 0.78000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 9, 9, 6 ], "pseudopotential_md5": [ "0fc3e6344aabf33cd3c7209e54d0eebd", "eda19c81798c3b8849a5539ee0299160", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.4428148555716653, 0, 0 ], [ 0, 2.4580220794770966, 0 ], [ 0, 0, 2.496744341893923 ] ], "dte": [ [ [ 0, 0, 0.16684547984336426 ], [ 0, 0, -0.0024879578285282476 ], [ 0.16684547984336426, -0.0024879578285282476, 0 ] ], [ [ 0, 0, -0.002487957828527994 ], [ 0, 0, -1.4892580212033861 ], [ -0.002487957828527951, -1.4892580212033861, 0 ] ], [ [ 0.16684547984336418, -0.0024879578285280594, 0 ], [ -0.002487957828527951, -1.4892580212033861, 0 ], [ 0, 0, -1.6464871877977199 ] ] ] } },{ "nsites": 27, "MP_id": "mp-28205", "formula": "Na3ReO5", "crystal_system": "trigonal", "point_group": "3", "space_group": "P3_1", "space_group_number": 144, "input_params": { "structure": "# generated using pymatgen\ndata_Na3ReO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.54390000\n_cell_length_b 5.54390000\n_cell_length_c 13.57950000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3ReO5\n_chemical_formula_sum 'Na9 Re3 O15'\n_cell_volume 361.44746840\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.29993333 0.26136667 0.91696667 1\n Na Na1 1 0.96143333 0.70006667 0.58363334 1\n Na Na2 1 0.73863333 0.03856667 0.25030000 1\n Na Na3 1 0.34943333 0.38986667 0.41886667 1\n Na Na4 1 0.04043333 0.65056667 0.08553334 1\n Na Na5 1 0.61013333 0.95956667 0.75220000 1\n Na Na6 1 0.65113333 0.04346667 0.50426667 1\n Na Na7 1 0.39233333 0.34886667 0.17093334 1\n Na Na8 1 0.95653333 0.60766667 0.83760000 1\n Re Re9 1 0.66583333 0.95746667 0.00366667 1\n Re Re10 1 0.29163333 0.33416667 0.67033334 1\n Re Re11 1 0.04253333 0.70836667 0.33700000 1\n O O12 1 0.84363333 0.84326667 0.40236667 1\n O O13 1 0.99963333 0.15636667 0.06903334 1\n O O14 1 0.15673333 0.00036667 0.73570000 1\n O O15 1 0.66863333 0.63826667 0.00556667 1\n O O16 1 0.96963333 0.33136667 0.67223334 1\n O O17 1 0.36173333 0.03036667 0.33890000 1\n O O18 1 0.33613333 0.81886667 0.94076667 1\n O O19 1 0.48273333 0.66386667 0.60743334 1\n O O20 1 0.18113333 0.51726667 0.27410000 1\n O O21 1 0.99233333 0.49546667 0.44416667 1\n O O22 1 0.50313333 0.00766667 0.11083334 1\n O O23 1 0.50453333 0.49686667 0.77750000 1\n O O24 1 0.82533333 0.17986667 0.90030000 1\n O O25 1 0.82013333 0.64546667 0.23363333 1\n O O26 1 0.35453333 0.17466667 0.56696667 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 6, 6, 3 ], "pseudopotential_md5": [ "46c0edc0dbb85158a81fb84cd55fe3e3", "666b5941b7e39b8dd133bdd15a7807ce", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.1439863548258984, 0, 0 ], [ 0, 3.1439863548076956, 0 ], [ 0, 0, 3.175669572579851 ] ], "dte": [ [ [ -0.3730336900854282, 0.06474018775087478, -0.04357724797288257 ], [ 0.06474018775087498, 0.3730344633197455, 7.472297747371531e-8 ], [ -0.04357724797288255, 7.47229774603675e-8, 1.7776436831378882e-7 ] ], [ [ 0.06474018775087496, 0.3730344633197456, 7.472297747572417e-8 ], [ 0.3730344633197455, -0.06474063417919505, -0.04357716168985027 ], [ 7.472297747182219e-8, -0.04357716168985027, -1.0263230589785409e-7 ] ], [ [ -0.04357724797288255, 7.472297746817193e-8, 1.7776436831378882e-7 ], [ 7.472297747182219e-8, -0.04357716168985027, -1.0263230589785409e-7 ], [ 1.7776436831378882e-7, -1.0263230589785409e-7, -0.5425499068511235 ] ] ] } },{ "nsites": 27, "MP_id": "mp-17944", "formula": "NaCaAlF6", "crystal_system": "trigonal", "point_group": "32", "space_group": "P321", "space_group_number": 150, "input_params": { "structure": "# generated using pymatgen\ndata_NaCaAlF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.92950000\n_cell_length_b 8.92950000\n_cell_length_c 5.06420000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaCaAlF6\n_chemical_formula_sum 'Na3 Ca3 Al3 F18'\n_cell_volume 349.70010578\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.00000000 0.71450000 0.50000000 1\n Na Na1 1 0.71450000 0.00000000 0.50000000 1\n Na Na2 1 0.28550000 0.28550000 0.50000000 1\n Ca Ca3 1 0.62800000 0.62800000 0.00000000 1\n Ca Ca4 1 0.00000000 0.37200000 0.00000000 1\n Ca Ca5 1 0.37200000 0.00000000 0.00000000 1\n Al Al6 1 0.66666667 0.33333333 0.50100000 1\n Al Al7 1 0.33333333 0.66666667 0.49900000 1\n Al Al8 1 0.00000000 0.00000000 0.00000000 1\n F F9 1 0.77710000 0.25170000 0.29700000 1\n F F10 1 0.74830000 0.52540000 0.29700000 1\n F F11 1 0.47460000 0.22290000 0.29700000 1\n F F12 1 0.52540000 0.74830000 0.70300000 1\n F F13 1 0.22290000 0.47460000 0.70300000 1\n F F14 1 0.25170000 0.77710000 0.70300000 1\n F F15 1 0.41010000 0.55410000 0.29700000 1\n F F16 1 0.44590000 0.85600000 0.29700000 1\n F F17 1 0.14400000 0.58990000 0.29700000 1\n F F18 1 0.91360000 0.10410000 0.79600000 1\n F F19 1 0.89590000 0.80950000 0.79600000 1\n F F20 1 0.19050000 0.08640000 0.79600000 1\n F F21 1 0.80950000 0.89590000 0.20400000 1\n F F22 1 0.08640000 0.19050000 0.20400000 1\n F F23 1 0.10410000 0.91360000 0.20400000 1\n F F24 1 0.55410000 0.41010000 0.70300000 1\n F F25 1 0.58990000 0.14400000 0.70300000 1\n F F26 1 0.85600000 0.44590000 0.70300000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 7 ], "pseudopotential_md5": [ "46c0edc0dbb85158a81fb84cd55fe3e3", "50b0346df8142885c905516f5c91f0f7", "78862c5e78a128cf554d81281cb3e435", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 2.0184479516078366, -3.484444514863868e-12, 0 ], [ -3.4845459850885163e-12, 2.0184479516120692, 0 ], [ 0, 0, 2.0168856217289632 ] ], "dte": [ [ [ -0.36201585119523155, -2.4773008299326933e-12, -2.0507154238879063e-12 ], [ -2.4773008299326933e-12, 0.36201585119673635, 1.7759716530126664e-12 ], [ -2.050715421127296e-12, 1.7759716506219068e-12, 0 ] ], [ [ -2.477285445243652e-12, 0.36201585119673635, 1.7759716530126664e-12 ], [ 0.36201585119673635, 0, 0 ], [ 1.7759716506219076e-12, 0, 0 ] ], [ [ -2.0507154238879063e-12, 1.7759716530126664e-12, 0 ], [ 1.7759716530126664e-12, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 23, "MP_id": "mp-769349", "formula": "BaTa6O16", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Amm2", "space_group_number": 38, "input_params": { "structure": "# generated using pymatgen\ndata_BaTa6O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92434600\n_cell_length_b 9.26203421\n_cell_length_c 9.26203421\n_cell_angle_alpha 111.35161165\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaTa6O16\n_chemical_formula_sum 'Ba1 Ta6 O16'\n_cell_volume 313.54460317\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.50000000 0.59972500 0.40027500 1\n O O1 1 0.00000000 0.56848100 0.17621600 1\n O O2 1 0.00000000 0.24697500 0.14896000 1\n O O3 1 0.00000000 0.01768400 0.22748500 1\n O O4 1 0.00000000 0.82378400 0.43151900 1\n O O5 1 0.00000000 0.47721600 0.52278400 1\n O O6 1 0.00000000 0.16353300 0.53897700 1\n O O7 1 0.00000000 0.85104000 0.75302500 1\n O O8 1 0.00000000 0.46102300 0.83646700 1\n O O9 1 0.00000000 0.14320900 0.85679100 1\n O O10 1 0.00000000 0.77251500 0.98231600 1\n O O11 1 0.50000000 0.27468000 0.36866100 1\n O O12 1 0.50000000 0.37157800 0.00248400 1\n O O13 1 0.50000000 0.00337100 0.99662900 1\n O O14 1 0.50000000 0.78688500 0.21311500 1\n O O15 1 0.50000000 0.99751600 0.62842200 1\n O O16 1 0.50000000 0.63133900 0.72532000 1\n Ta Ta17 1 0.00000000 0.00750400 0.99249600 1\n Ta Ta18 1 0.00000000 0.36912400 0.99911600 1\n Ta Ta19 1 0.00000000 0.79434200 0.20565800 1\n Ta Ta20 1 0.00000000 0.24740100 0.37980900 1\n Ta Ta21 1 0.00000000 0.00088400 0.63087600 1\n Ta Ta22 1 0.00000000 0.62019100 0.75259900 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 9, 4, 4 ], "pseudopotential_md5": [ "a2f3b9aee48643a5d01b61fb839f4a0c", "6a67bb186574a0a5520a65058db4c223", "61ae21bc5ac1cb7e98efd27bc088f0ac" ] }, "dte_output": { "eps_inf": [ [ 6.558353459942039, 0, 0 ], [ 0, 4.972851685782033, 0 ], [ 0, 0, 5.336113566459767 ] ], "dte": [ [ [ 0, 0, -2.242846558627406 ], [ 0, 0, 0 ], [ -2.242846558627406, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -2.599643974578701 ], [ 0, -2.599643974578701, 0 ] ], [ [ -2.242846558627406, 0, 0 ], [ 0, -2.599643974578701, 0 ], [ 0, 0, 0.6420921077971958 ] ] ] } },{ "nsites": 22, "MP_id": "mp-27704", "formula": "K3V5O14", "crystal_system": "trigonal", "point_group": "3m", "space_group": "P31m", "space_group_number": 157, "input_params": { "structure": "# generated using pymatgen\ndata_K3V5O14\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.75412790\n_cell_length_b 8.75412790\n_cell_length_c 5.27890600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K3V5O14\n_chemical_formula_sum 'K3 V5 O14'\n_cell_volume 350.34855866\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.60707700 0.00000000 0.00336900 1\n K K1 1 0.00000000 0.60707700 0.00336900 1\n K K2 1 0.39292300 0.39292300 0.00336900 1\n V V3 1 0.33333333 0.66666667 0.47245800 1\n V V4 1 0.66666667 0.33333333 0.47245800 1\n V V5 1 0.22664300 0.00000000 0.47129700 1\n V V6 1 0.00000000 0.22664300 0.47129700 1\n V V7 1 0.77335700 0.77335700 0.47129700 1\n O O8 1 0.33333333 0.66666667 0.78602300 1\n O O9 1 0.66666667 0.33333333 0.78602300 1\n O O10 1 0.23784600 0.00000000 0.77867100 1\n O O11 1 0.00000000 0.23784600 0.77867100 1\n O O12 1 0.76215400 0.76215400 0.77867100 1\n O O13 1 0.83280100 0.00000000 0.39223200 1\n O O14 1 0.00000000 0.83280100 0.39223200 1\n O O15 1 0.16719900 0.16719900 0.39223200 1\n O O16 1 0.46178400 0.16868200 0.35655600 1\n O O17 1 0.83131800 0.29310200 0.35655600 1\n O O18 1 0.70689800 0.53821600 0.35655600 1\n O O19 1 0.16868200 0.46178400 0.35655600 1\n O O20 1 0.29310200 0.83131800 0.35655600 1\n O O21 1 0.53821600 0.70689800 0.35655600 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 7 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "60d5c9d44949638b2e1ea75987df6626", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 5.14250613273996, -1.44564992373675e-11, 3.82883675686798e-28 ], [ -1.44568801374589e-11, 5.14250613276151, -6.63173979675976e-28 ], [ 0, 0, 2.82018987273321 ] ], "dte": [ [ [ 1.7353538637071498e-15, 9.446826436897947, -13.75719218432733 ], [ 9.446826436897947, 6.593540379291916e-11, -5.215167119155517e-11 ], [ -13.75719218432733, -5.2150506993770765e-11, 0 ] ], [ [ 9.446826436897947, 6.593617342195154e-11, -5.2147854929561375e-11 ], [ 6.593529209940758e-11, -9.446826436848804, -13.75719218426054 ], [ -5.2151380219737445e-11, -13.75719218426054, 0 ] ], [ [ -13.75719218432733, -5.2150506993770765e-11, 0 ], [ -5.215034666971683e-11, -13.75719218426054, 0 ], [ 0, 0, 0.7475754623892747 ] ] ] } },{ "nsites": 23, "MP_id": "mp-4812", "formula": "Zn4B6O13", "crystal_system": "cubic", "point_group": "-43m", "space_group": "I-43m", "space_group_number": 217, "input_params": { "structure": "# generated using pymatgen\ndata_Zn4B6O13\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.46565906\n_cell_length_b 6.46565906\n_cell_length_c 6.46565906\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn4B6O13\n_chemical_formula_sum 'Zn4 B6 O13'\n_cell_volume 208.07337419\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.75000000 0.25000000 0.50000000 1\n B B1 1 0.50000000 0.75000000 0.25000000 1\n B B2 1 0.50000000 0.25000000 0.75000000 1\n B B3 1 0.25000000 0.50000000 0.75000000 1\n B B4 1 0.75000000 0.50000000 0.25000000 1\n B B5 1 0.25000000 0.75000000 0.50000000 1\n O O6 1 0.27960000 0.72511000 0.72511000 1\n O O7 1 1.00000000 0.27489000 0.55449000 1\n O O8 1 0.44551000 0.44551000 0.72040000 1\n O O9 1 0.00000000 0.55449000 0.27489000 1\n O O10 1 0.27489000 0.00000000 0.55449000 1\n O O11 1 0.44551000 0.72040000 0.44551000 1\n O O12 1 0.72511000 0.27960000 0.72511000 1\n O O13 1 0.72511000 0.72511000 0.27960000 1\n O O14 1 0.55449000 0.27489000 0.00000000 1\n O O15 1 0.55449000 0.00000000 0.27489000 1\n O O16 1 0.72040000 0.44551000 0.44551000 1\n O O17 1 0.27489000 0.55449000 0.00000000 1\n O O18 1 0.00000000 0.00000000 0.00000000 1\n Zn Zn19 1 0.69344000 0.69344000 0.69344000 1\n Zn Zn20 1 0.00000000 0.00000000 0.30656000 1\n Zn Zn21 1 0.00000000 0.30656000 0.00000000 1\n Zn Zn22 1 0.30656000 0.00000000 0.00000000 1\n", "ecut": 44, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 3, 3, 3 ], "pseudopotential_md5": [ "a56ac0da7a5d90a8a4b533ffd7c59980", "6a67bb186574a0a5520a65058db4c223", "b7208972faba33e3ca323724c93f623b" ] }, "dte_output": { "eps_inf": [ [ 3.2944623425602657, -4.2926495688062585e-16, -1.4824252969436788e-17 ], [ -8.881784197001252e-16, 3.2944623425602657, 0 ], [ -4.440892098500626e-16, -8.881784197001252e-16, 3.2944623425602657 ] ], "dte": [ [ [ -4.063940144313122e-11, 1.354640549296383e-11, -1.354640549296383e-11 ], [ 1.354640549296383e-11, 1.3546449792949156e-11, 0.8732882989390612 ], [ -1.354640549296383e-11, 0.8732882989390612, 1.3546449792949156e-11 ] ], [ [ 1.3546501857232898e-11, 1.354640549296383e-11, 0.8732882989390612 ], [ 1.354640549296383e-11, -4.0639297314563736e-11, -1.3546423760807294e-11 ], [ 0.8732882989390612, -1.3546423760807294e-11, 1.354644979294916e-11 ] ], [ [ -1.3546501857232898e-11, 0.8732882989390612, 1.354640549296383e-11 ], [ 0.8732882989390612, -1.354644979294916e-11, 1.3546423760807294e-11 ], [ 1.354640549296383e-11, 1.3546423760807294e-11, 4.0639297314563736e-11 ] ] ] } },{ "nsites": 28, "MP_id": "mp-554845", "formula": "Na2Zn2O3", "crystal_system": "tetragonal", "point_group": "422", "space_group": "P4_32_12", "space_group_number": 96, "input_params": { "structure": "# generated using pymatgen\ndata_Na2Zn2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.18120000\n_cell_length_b 6.18120000\n_cell_length_c 9.44790000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2Zn2O3\n_chemical_formula_sum 'Na8 Zn8 O12'\n_cell_volume 360.97812082\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.74560000 0.53500000 0.64490000 1\n Na Na1 1 0.96500000 0.24560000 0.39490000 1\n Na Na2 1 0.46500000 0.25440000 0.85510000 1\n Na Na3 1 0.25440000 0.46500000 0.14490000 1\n Na Na4 1 0.03500000 0.75440000 0.89490000 1\n Na Na5 1 0.75440000 0.03500000 0.10510000 1\n Na Na6 1 0.53500000 0.74560000 0.35510000 1\n Na Na7 1 0.24560000 0.96500000 0.60510000 1\n Zn Zn8 1 0.25692000 0.45394000 0.61460000 1\n Zn Zn9 1 0.04606000 0.75692000 0.36460000 1\n Zn Zn10 1 0.45394000 0.25692000 0.38540000 1\n Zn Zn11 1 0.75692000 0.04606000 0.63540000 1\n Zn Zn12 1 0.24308000 0.95394000 0.13540000 1\n Zn Zn13 1 0.54606000 0.74308000 0.88540000 1\n Zn Zn14 1 0.95394000 0.24308000 0.86460000 1\n Zn Zn15 1 0.74308000 0.54606000 0.11460000 1\n O O16 1 0.32630000 0.67370000 0.75000000 1\n O O17 1 0.24230000 0.51480000 0.40880000 1\n O O18 1 0.48520000 0.75770000 0.09120000 1\n O O19 1 0.75770000 0.48520000 0.90880000 1\n O O20 1 0.67370000 0.32630000 0.25000000 1\n O O21 1 0.98520000 0.74230000 0.15880000 1\n O O22 1 0.82630000 0.82630000 0.50000000 1\n O O23 1 0.51480000 0.24230000 0.59120000 1\n O O24 1 0.01480000 0.25770000 0.65880000 1\n O O25 1 0.25770000 0.01480000 0.34120000 1\n O O26 1 0.74230000 0.98520000 0.84120000 1\n O O27 1 0.17370000 0.17370000 0.00000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 5, 4 ], "pseudopotential_md5": [ "46c0edc0dbb85158a81fb84cd55fe3e3", "b7208972faba33e3ca323724c93f623b", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.064333839733826, 0, 0 ], [ 0, 4.064333839733826, 0 ], [ 0, 0, 4.089480166648025 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 3.9308154995010956e-11 ], [ 0, 3.9308154573493785e-11, 0 ] ], [ [ 0, 0, 3.9308154995010956e-11 ], [ 0, 0, 0 ], [ 3.9308154573493785e-11, 0, 0 ] ], [ [ 0, 3.9308154995010956e-11, 0 ], [ 3.9308154995010956e-11, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 27, "MP_id": "mp-558608", "formula": "Nb2PbO6", "crystal_system": "trigonal", "point_group": "3m", "space_group": "R3m", "space_group_number": 160, "input_params": { "structure": "# generated using pymatgen\ndata_Nb2PbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.18278083\n_cell_length_b 7.18278083\n_cell_length_c 7.18278083\n_cell_angle_alpha 93.93795470\n_cell_angle_beta 93.93795470\n_cell_angle_gamma 93.93795470\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb2PbO6\n_chemical_formula_sum 'Nb6 Pb3 O18'\n_cell_volume 367.82453491\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.16540000 0.81510000 0.50820000 1\n Nb Nb1 1 0.81510000 0.16540000 0.50820000 1\n Nb Nb2 1 0.50820000 0.81510000 0.16540000 1\n Nb Nb3 1 0.50820000 0.16540000 0.81510000 1\n Nb Nb4 1 0.81510000 0.50820000 0.16540000 1\n Nb Nb5 1 0.16540000 0.50820000 0.81510000 1\n O O6 1 0.24300000 0.90100000 0.24300000 1\n O O7 1 0.95900000 0.70200000 0.38700000 1\n O O8 1 0.03400000 0.53200000 0.03400000 1\n O O9 1 0.02100000 0.73700000 0.73700000 1\n O O10 1 0.61800000 0.34300000 0.61800000 1\n O O11 1 0.90100000 0.24300000 0.24300000 1\n O O12 1 0.24300000 0.24300000 0.90100000 1\n O O13 1 0.70200000 0.38700000 0.95900000 1\n O O14 1 0.73700000 0.73700000 0.02100000 1\n O O15 1 0.61800000 0.61800000 0.34300000 1\n O O16 1 0.95900000 0.38700000 0.70200000 1\n O O17 1 0.53200000 0.03400000 0.03400000 1\n O O18 1 0.70200000 0.95900000 0.38700000 1\n O O19 1 0.38700000 0.95900000 0.70200000 1\n O O20 1 0.38700000 0.70200000 0.95900000 1\n O O21 1 0.34300000 0.61800000 0.61800000 1\n O O22 1 0.03400000 0.03400000 0.53200000 1\n O O23 1 0.73700000 0.02100000 0.73700000 1\n Pb Pb24 1 0.66890000 0.66890000 0.66890000 1\n Pb Pb25 1 0.35710000 0.35710000 0.35710000 1\n Pb Pb26 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "25c7cdfeba6cdcb245218a1c435aa626", "6a67bb186574a0a5520a65058db4c223", "f3e4d22595fe0a0fe89ff4a376f9cf5c" ] }, "dte_output": { "eps_inf": [ [ 7.640121873717885, 0, 0 ], [ 0, 7.640121873775253, -8.881784197001252e-16 ], [ 0, -4.440892098500626e-16, 7.57391347240135 ] ], "dte": [ [ [ 0, 4.398350694116445, 7.597267758705646 ], [ 4.398350694116446, 0, 0 ], [ 7.597267758705654, 0, 0 ] ], [ [ 4.398350694116446, 0, 0 ], [ 0, -4.398350694154443, 7.59726775877128 ], [ 0, 7.597267758771285, 0 ] ], [ [ 7.597267758705642, 0, 0 ], [ 0, 7.59726775877128, 8.394493942276926e-16 ], [ 0, 0, 50.72946384161458 ] ] ] } },{ "nsites": 22, "MP_id": "mp-17161", "formula": "K6CdO4", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_K6CdO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.67420000\n_cell_length_b 8.67420000\n_cell_length_c 6.65540000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K6CdO4\n_chemical_formula_sum 'K12 Cd2 O8'\n_cell_volume 433.67427087\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.53620001 0.07240001 0.14220000 1\n K K1 1 0.46379999 0.53620001 0.64220000 1\n K K2 1 0.92759999 0.46379999 0.14220000 1\n K K3 1 0.53620001 0.46379999 0.14220000 1\n K K4 1 0.14340000 0.85660000 0.97110000 1\n K K5 1 0.28680000 0.14340000 0.47110000 1\n K K6 1 0.07240001 0.53620001 0.64220000 1\n K K7 1 0.85660000 0.71320000 0.47110000 1\n K K8 1 0.85660000 0.14340000 0.47110000 1\n K K9 1 0.71320000 0.85660000 0.97110000 1\n K K10 1 0.14340000 0.28680000 0.97110000 1\n K K11 1 0.46379999 0.92759999 0.64220000 1\n Cd Cd12 1 0.66666667 0.33333333 0.75000000 1\n Cd Cd13 1 0.33333333 0.66666667 0.25000000 1\n O O14 1 0.19270000 0.80730000 0.36060000 1\n O O15 1 0.38540000 0.19270000 0.86060000 1\n O O16 1 0.80730000 0.61460000 0.86060000 1\n O O17 1 0.19270000 0.38540000 0.36060000 1\n O O18 1 0.61460000 0.80730000 0.36060000 1\n O O19 1 0.80730000 0.19270000 0.86060000 1\n O O20 1 0.66666667 0.33333333 0.42070000 1\n O O21 1 0.33333333 0.66666667 0.92070000 1\n", "ecut": 51, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 6 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "63f721ceaa49246271c7eb307fabe70e", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.540385088181058, 8.948073407209973e-12, 2.4730351001569822e-26 ], [ 8.948397578478762e-12, 3.5403850881936116, 4.2834224423575337e-26 ], [ -2.4730351001268085e-26, 4.283422442357532e-26, 3.554112835761122 ] ], "dte": [ [ [ 0, 0, -0.5006339536859492 ], [ 0, 0, -3.5235104863857504e-9 ], [ -0.5006339536859491, -3.5235104863857504e-9, 0 ] ], [ [ 0, 0, -3.5235104364811334e-9 ], [ 0, 0, -0.5006339577549863 ], [ -3.523510470783019e-9, -0.5006339577549863, 0 ] ], [ [ -0.500633953685949, -3.5235104637457277e-9, 0 ], [ -3.5235104707830185e-9, -0.5006339577549861, 0 ], [ 0, 0, 4.625334555572434 ] ] ] } },{ "nsites": 30, "MP_id": "mp-556719", "formula": "K2Ti(SiO3)3", "crystal_system": "trigonal", "point_group": "3", "space_group": "R3", "space_group_number": 146, "input_params": { "structure": "# generated using pymatgen\ndata_K2Ti(SiO3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.60853788\n_cell_length_b 7.60853788\n_cell_length_c 7.60853788\n_cell_angle_alpha 82.29067525\n_cell_angle_beta 82.29067525\n_cell_angle_gamma 82.29067525\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2Ti(SiO3)3\n_chemical_formula_sum 'K4 Ti2 Si6 O18'\n_cell_volume 429.49457523\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.77419000 0.23031000 0.00394000 1\n K K1 1 0.23031000 0.00394000 0.77419000 1\n K K2 1 0.00394000 0.77419000 0.23031000 1\n K K3 1 0.50597700 0.50597700 0.50597700 1\n O O4 1 0.67130000 0.89540000 0.98510000 1\n O O5 1 0.53230000 0.84490000 0.31950000 1\n O O6 1 0.31950000 0.53230000 0.84490000 1\n O O7 1 0.75440000 0.06050000 0.38080000 1\n O O8 1 0.06050000 0.38080000 0.75440000 1\n O O9 1 0.41320000 0.15170000 0.44620000 1\n O O10 1 0.37060000 0.09140000 0.08920000 1\n O O11 1 0.09140000 0.08920000 0.37060000 1\n O O12 1 0.44620000 0.41320000 0.15170000 1\n O O13 1 0.38080000 0.75440000 0.06050000 1\n O O14 1 0.08920000 0.37060000 0.09140000 1\n O O15 1 0.15170000 0.44620000 0.41320000 1\n O O16 1 0.84490000 0.31950000 0.53230000 1\n O O17 1 0.57740000 0.87020000 0.64220000 1\n O O18 1 0.64220000 0.57740000 0.87020000 1\n O O19 1 0.89540000 0.98510000 0.67130000 1\n O O20 1 0.87020000 0.64220000 0.57740000 1\n O O21 1 0.98510000 0.67130000 0.89540000 1\n Si Si22 1 0.10888000 0.48818000 0.90221000 1\n Si Si23 1 0.90221000 0.10888000 0.48818000 1\n Si Si24 1 0.48818000 0.90221000 0.10888000 1\n Si Si25 1 0.98210000 0.45289000 0.56213000 1\n Si Si26 1 0.56213000 0.98210000 0.45289000 1\n Si Si27 1 0.45289000 0.56213000 0.98210000 1\n Ti Ti28 1 0.77722000 0.77722000 0.77722000 1\n Ti Ti29 1 0.25936300 0.25936300 0.25936300 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "6a67bb186574a0a5520a65058db4c223", "c43b6e679740ef26375b1564b7e28ec5", "885941e06f6990d6ee519109f9be668e" ] }, "dte_output": { "eps_inf": [ [ 3.016855496470053, 0, 0 ], [ 0, 3.0168554964974494, -4.440892098500626e-16 ], [ 0, -8.881784197001252e-16, 2.813073343300035 ] ], "dte": [ [ [ 2.2892271264452377, -0.21460536475893915, 0.5326901481149807 ], [ -0.2146053647589393, -2.2892271264763338, 0 ], [ 0.5326901481149807, 6.739827916774279e-17, 0 ] ], [ [ -0.214605364758939, -2.2892271264763338, 3.905926770111277e-17 ], [ -2.2892271264763338, 0.21460536476185435, 0.5326901481222166 ], [ -2.2466093055914267e-17, 0.5326901481222166, -4.4932186111828533e-17 ] ], [ [ 0.5326901481149804, 0, -3.3426989110709633e-17 ], [ -1.7972874444731413e-16, 0.5326901481222166, 0 ], [ -4.4932186111828533e-17, -8.986437222365707e-17, -0.7516745875941823 ] ] ] } },{ "nsites": 23, "MP_id": "mp-14921", "formula": "Zn4B6SeO12", "crystal_system": "cubic", "point_group": "-43m", "space_group": "I-43m", "space_group_number": 217, "input_params": { "structure": "# generated using pymatgen\ndata_Zn4B6SeO12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.65116170\n_cell_length_b 6.65116170\n_cell_length_c 6.65116170\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn4B6SeO12\n_chemical_formula_sum 'Zn4 B6 Se1 O12'\n_cell_volume 226.50126330\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.75000000 0.25000000 0.50000000 1\n B B1 1 0.25000000 0.50000000 0.75000000 1\n B B2 1 0.75000000 0.50000000 0.25000000 1\n B B3 1 0.50000000 0.75000000 0.25000000 1\n B B4 1 0.50000000 0.25000000 0.75000000 1\n B B5 1 0.25000000 0.75000000 0.50000000 1\n O O6 1 0.28774000 0.71477000 0.71477000 1\n O O7 1 0.00000000 0.57297000 0.28523000 1\n O O8 1 0.00000000 0.28523000 0.57297000 1\n O O9 1 0.42703000 0.42703000 0.71226000 1\n O O10 1 0.28523000 0.57297000 0.00000000 1\n O O11 1 0.28523000 0.00000000 0.57297000 1\n O O12 1 0.42703000 0.71226000 0.42703000 1\n O O13 1 0.71477000 0.28774000 0.71477000 1\n O O14 1 0.71477000 0.71477000 0.28774000 1\n O O15 1 0.57297000 0.28523000 0.00000000 1\n O O16 1 0.57297000 0.00000000 0.28523000 1\n O O17 1 0.71226000 0.42703000 0.42703000 1\n Se Se18 1 0.00000000 0.00000000 0.00000000 1\n Zn Zn19 1 0.35576000 0.00000000 0.00000000 1\n Zn Zn20 1 0.00000000 0.35576000 0.00000000 1\n Zn Zn21 1 0.00000000 0.00000000 0.35576000 1\n Zn Zn22 1 0.64424000 0.64424000 0.64424000 1\n", "ecut": 44, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 3, 3, 3 ], "pseudopotential_md5": [ "a56ac0da7a5d90a8a4b533ffd7c59980", "6a67bb186574a0a5520a65058db4c223", "fa0729850e676065240795e36d739da6", "b7208972faba33e3ca323724c93f623b" ] }, "dte_output": { "eps_inf": [ [ 3.5662738208186453, -1.7408408046234309e-15, -3.551603477681957e-17 ], [ -8.881784197001252e-16, 3.566273820818645, 4.440892098500626e-16 ], [ 0, 4.440892098500626e-16, 3.566273820818645 ] ], "dte": [ [ [ -1.590050547590705e-11, 5.3000975231737825e-12, -5.3000975231737825e-12 ], [ 5.300182724156361e-12, 5.300234092782094e-12, 0.7788174768410259 ], [ -5.300182724156361e-12, 0.7788174768410259, 5.300234092782094e-12 ] ], [ [ 5.3001848921722846e-12, 5.3002679251389365e-12, 0.7788174768410259 ], [ 5.300182724156361e-12, -1.5900603877126664e-11, -5.300099691189707e-12 ], [ 0.7788174768410262, -5.300270093154862e-12, 5.300234092782094e-12 ] ], [ [ -5.3001848921722846e-12, 0.7788174768410259, 5.3002679251389365e-12 ], [ 0.7788174768410262, -5.300234092782094e-12, 5.300270093154862e-12 ], [ 5.300182724156361e-12, 5.300099691189707e-12, 1.5900603877126664e-11 ] ] ] } },{ "nsites": 28, "MP_id": "mp-540633", "formula": "RbNb(GeO3)3", "crystal_system": "hexagonal", "point_group": "-6m2", "space_group": "P-6c2", "space_group_number": 188, "input_params": { "structure": "# generated using pymatgen\ndata_RbNb(GeO3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.03800009\n_cell_length_b 7.03800009\n_cell_length_c 10.13200000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbNb(GeO3)3\n_chemical_formula_sum 'Rb2 Nb2 Ge6 O18'\n_cell_volume 434.63465269\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.66666667 0.33333333 0.00000000 1\n Rb Rb1 1 0.66666667 0.33333333 0.50000000 1\n Nb Nb2 1 0.33333333 0.66666667 0.00000000 1\n Nb Nb3 1 0.33333333 0.66666667 0.50000000 1\n Ge Ge4 1 0.07099967 0.28900033 0.25000000 1\n Ge Ge5 1 0.21800067 0.92900033 0.25000000 1\n Ge Ge6 1 0.71099967 0.78199933 0.25000000 1\n Ge Ge7 1 0.71099967 0.92900033 0.75000000 1\n Ge Ge8 1 0.21800067 0.28900033 0.75000000 1\n Ge Ge9 1 0.07099967 0.78199933 0.75000000 1\n O O10 1 0.25299967 0.19300033 0.25000000 1\n O O11 1 0.94000067 0.74700033 0.25000000 1\n O O12 1 0.80699967 0.05999933 0.25000000 1\n O O13 1 0.80699967 0.74700033 0.75000000 1\n O O14 1 0.94000067 0.19300033 0.75000000 1\n O O15 1 0.25299967 0.05999933 0.75000000 1\n O O16 1 0.09799967 0.44000033 0.11000000 1\n O O17 1 0.34200067 0.90200033 0.39000000 1\n O O18 1 0.55999967 0.65799933 0.39000000 1\n O O19 1 0.55999967 0.65799933 0.11000000 1\n O O20 1 0.34200067 0.90200033 0.11000000 1\n O O21 1 0.55999967 0.90200033 0.89000000 1\n O O22 1 0.34200067 0.44000033 0.89000000 1\n O O23 1 0.09799967 0.65799933 0.89000000 1\n O O24 1 0.34200067 0.44000033 0.61000000 1\n O O25 1 0.09799967 0.65799933 0.61000000 1\n O O26 1 0.09799967 0.44000033 0.39000000 1\n O O27 1 0.55999967 0.90200033 0.61000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 4 ], "pseudopotential_md5": [ "a21faa11481294a715e109d32908b245", "25c7cdfeba6cdcb245218a1c435aa626", "c6b0962d933b720a5ffb128db228a418", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.2207203248041103, -9.639795628987696e-12, -1.4882657644114976e-29 ], [ -9.64028856742516e-12, 3.2207203248150944, -2.577751919151804e-29 ], [ 1.488265764433878e-29, -2.577751919151804e-29, 3.651800188852813 ] ], "dte": [ [ [ 5.710519157872618e-9, 0.4225376251021537, 0 ], [ 0.42253762510215387, 1.907174854796408e-9, 0 ], [ 0, 0, 1.7027951845767833e-9 ] ], [ [ 0.42253762510215387, 1.907174897048951e-9, 0 ], [ 1.907174840539065e-9, -0.4225376295044392, 0 ], [ 0, 0, -9.831092581901714e-10 ] ], [ [ 0, 0, 1.7027951845767837e-9 ], [ 0, 0, -9.831092581901718e-10 ], [ 1.7027951845767833e-9, -9.831092581901718e-10, 0 ] ] ] } },{ "nsites": 26, "MP_id": "mp-554432", "formula": "ReSbOF10", "crystal_system": "monoclinic", "point_group": "2", "space_group": "P2", "space_group_number": 3, "input_params": { "structure": "# generated using pymatgen\ndata_ReSbOF10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.91000047\n_cell_length_b 6.51900000\n_cell_length_c 7.94500000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 94.19999874\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReSbOF10\n_chemical_formula_sum 'Re2 Sb2 O2 F20'\n_cell_volume 408.58603248\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.19016000 0.00000000 0.19011000 1\n Re Re1 1 0.80984000 0.00000000 0.80989000 1\n Sb Sb2 1 0.67167000 0.49570000 0.32843000 1\n Sb Sb3 1 0.32833000 0.49570000 0.67157000 1\n O O4 1 0.66300000 0.96200000 0.65700000 1\n O O5 1 0.33700000 0.96200000 0.34300000 1\n F F6 1 0.24800000 0.72100000 0.57700000 1\n F F7 1 0.98200000 0.96700000 0.67800000 1\n F F8 1 0.00000000 0.02700000 0.00000000 1\n F F9 1 0.51200000 0.65300000 0.20100000 1\n F F10 1 0.68700000 0.97800000 0.98700000 1\n F F11 1 0.84400000 0.73000000 0.84600000 1\n F F12 1 0.50000000 0.49200000 0.50000000 1\n F F13 1 0.17800000 0.26900000 0.16200000 1\n F F14 1 0.01800000 0.96700000 0.32200000 1\n F F15 1 0.82300000 0.48200000 0.16900000 1\n F F16 1 0.43400000 0.26800000 0.75100000 1\n F F17 1 0.15600000 0.73000000 0.15400000 1\n F F18 1 0.80100000 0.30600000 0.48100000 1\n F F19 1 0.31300000 0.97800000 0.01300000 1\n F F20 1 0.82200000 0.26900000 0.83800000 1\n F F21 1 0.17700000 0.48200000 0.83100000 1\n F F22 1 0.19900000 0.30600000 0.51900000 1\n F F23 1 0.48800000 0.65300000 0.79900000 1\n F F24 1 0.56600000 0.26800000 0.24900000 1\n F F25 1 0.75200000 0.72100000 0.42300000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 6, 5 ], "pseudopotential_md5": [ "666b5941b7e39b8dd133bdd15a7807ce", "f8f61f2b53a4efa1d1e5aa3360537152", "6a67bb186574a0a5520a65058db4c223", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 2.1424871895191395, 0, 0.03969221165734189 ], [ 0, 2.1228697101794016, 0 ], [ 0.03969221165734191, 0, 2.184514669768474 ] ], "dte": [ [ [ 0, -0.35141468866369885, 0 ], [ -0.35141468866369874, 0, -0.20430667879197245 ], [ 0, -0.20430667879197245, 0 ] ], [ [ -0.35141468866369874, 0, -0.20430667879197245 ], [ 0, -0.20199229903365795, 0 ], [ -0.20430667879197245, 0, 0.4424060200369763 ] ], [ [ 0, -0.20430667879197253, 0 ], [ -0.20430667879197245, 0, 0.4424060200369763 ], [ 0, 0.4424060200369764, 0 ] ] ] } },{ "nsites": 28, "MP_id": "mp-6661", "formula": "BaTi(SiO3)3", "crystal_system": "hexagonal", "point_group": "-6m2", "space_group": "P-6c2", "space_group_number": 188, "input_params": { "structure": "# generated using pymatgen\ndata_BaTi(SiO3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.60000000\n_cell_length_b 6.60000000\n_cell_length_c 9.71000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaTi(SiO3)3\n_chemical_formula_sum 'Ba2 Ti2 Si6 O18'\n_cell_volume 366.30068682\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.33333333 0.66666667 0.50000000 1\n Ba Ba1 1 0.33333333 0.66666667 0.00000000 1\n Ti Ti2 1 0.00000000 0.00000000 0.50000000 1\n Ti Ti3 1 0.00000000 0.00000000 0.00000000 1\n Si Si4 1 0.88866667 0.27733333 0.25000000 1\n Si Si5 1 0.88866667 0.61133334 0.75000000 1\n Si Si6 1 0.38866666 0.27733333 0.75000000 1\n Si Si7 1 0.38866666 0.11133333 0.25000000 1\n Si Si8 1 0.72266667 0.61133334 0.25000000 1\n Si Si9 1 0.72266667 0.11133333 0.75000000 1\n O O10 1 0.74966667 0.98633333 0.61670000 1\n O O11 1 0.01366667 0.25033333 0.38330000 1\n O O12 1 0.23666666 0.25033333 0.61670000 1\n O O13 1 0.01366667 0.76333334 0.88330000 1\n O O14 1 0.23666666 0.25033333 0.88330000 1\n O O15 1 0.74966667 0.98633333 0.88330000 1\n O O16 1 0.23666666 0.98633333 0.11670000 1\n O O17 1 0.74966667 0.76333334 0.11670000 1\n O O18 1 0.88866667 0.52733333 0.25000000 1\n O O19 1 0.63866666 0.11133333 0.25000000 1\n O O20 1 0.47266667 0.36133334 0.25000000 1\n O O21 1 0.47266667 0.11133333 0.75000000 1\n O O22 1 0.23666666 0.98633333 0.38330000 1\n O O23 1 0.88866667 0.36133334 0.75000000 1\n O O24 1 0.63866666 0.52733333 0.75000000 1\n O O25 1 0.74966667 0.76333334 0.38330000 1\n O O26 1 0.01366667 0.25033333 0.11670000 1\n O O27 1 0.01366667 0.76333334 0.61670000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 4 ], "pseudopotential_md5": [ "a2f3b9aee48643a5d01b61fb839f4a0c", "885941e06f6990d6ee519109f9be668e", "c43b6e679740ef26375b1564b7e28ec5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.268054583849517, -1.0499087826697446e-11, 7.935162561101129e-30 ], [ -1.0499379143880105e-11, 3.268054583855133, 1.3744104722272751e-29 ], [ -7.935162561228377e-30, 1.3744104722272751e-29, 3.497046192623106 ] ], "dte": [ [ [ -3.232946731283649e-9, 1.6489566361627475, 0 ], [ 1.6489566361627475, -1.0623828870248045e-9, 0 ], [ 0, 0, 8.615383271490854e-10 ] ], [ [ 1.6489566361627475, -1.0623825408108642e-9, 0 ], [ -1.0623825501856818e-9, -1.6489566336957362, 0 ], [ 0, 0, -4.97409385095991e-10 ] ], [ [ 0, 0, 8.615383271490853e-10 ], [ 0, 0, -4.97409385095991e-10 ], [ 8.61538327149085e-10, -4.97409385095991e-10, 0 ] ] ] } },{ "nsites": 28, "MP_id": "mp-540632", "formula": "RbTa(GeO3)3", "crystal_system": "hexagonal", "point_group": "-6m2", "space_group": "P-6c2", "space_group_number": 188, "input_params": { "structure": "# generated using pymatgen\ndata_RbTa(GeO3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.04100006\n_cell_length_b 7.04100006\n_cell_length_c 10.11600000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbTa(GeO3)3\n_chemical_formula_sum 'Rb2 Ta2 Ge6 O18'\n_cell_volume 434.31831931\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.66666667 0.33333333 0.00000000 1\n Rb Rb1 1 0.66666667 0.33333333 0.50000000 1\n Ta Ta2 1 0.33333333 0.66666667 0.00000000 1\n Ta Ta3 1 0.33333333 0.66666667 0.50000000 1\n Ge Ge4 1 0.07099967 0.28900033 0.25000000 1\n Ge Ge5 1 0.21800067 0.92900033 0.25000000 1\n Ge Ge6 1 0.71099967 0.78199933 0.25000000 1\n Ge Ge7 1 0.71099967 0.92900033 0.75000000 1\n Ge Ge8 1 0.21800067 0.28900033 0.75000000 1\n Ge Ge9 1 0.07099967 0.78199933 0.75000000 1\n O O10 1 0.25299967 0.19300033 0.25000000 1\n O O11 1 0.94000067 0.74700033 0.25000000 1\n O O12 1 0.80699967 0.05999933 0.25000000 1\n O O13 1 0.80699967 0.74700033 0.75000000 1\n O O14 1 0.94000067 0.19300033 0.75000000 1\n O O15 1 0.25299967 0.05999933 0.75000000 1\n O O16 1 0.10499967 0.45000033 0.11500000 1\n O O17 1 0.34500067 0.89500033 0.38500000 1\n O O18 1 0.54999967 0.65499933 0.38500000 1\n O O19 1 0.54999967 0.65499933 0.11500000 1\n O O20 1 0.34500067 0.89500033 0.11500000 1\n O O21 1 0.54999967 0.89500033 0.88500000 1\n O O22 1 0.34500067 0.45000033 0.88500000 1\n O O23 1 0.10499967 0.65499933 0.88500000 1\n O O24 1 0.34500067 0.45000033 0.61500000 1\n O O25 1 0.10499967 0.65499933 0.61500000 1\n O O26 1 0.10499967 0.45000033 0.38500000 1\n O O27 1 0.54999967 0.89500033 0.61500000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 4 ], "pseudopotential_md5": [ "a21faa11481294a715e109d32908b245", "61ae21bc5ac1cb7e98efd27bc088f0ac", "c6b0962d933b720a5ffb128db228a418", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.0995189682969575, -9.110106661873622e-12, -2.231447485975653e-29 ], [ -9.110490140074035e-12, 3.099518968317176, 1.2883268067135328e-29 ], [ 3.7190791432778473e-29, 1.288326806713533e-29, 3.3917162599988835 ] ], "dte": [ [ [ 5.53014549779477e-9, -0.2736077127889394, 0 ], [ -0.2736077127889394, 1.8410073992210426e-9, 0 ], [ 0, 0, 2.042548708505604e-9 ] ], [ [ -0.2736077127889393, 1.8410074070070197e-9, 0 ], [ 1.8410073941005795e-9, 0.27360770853720806, 0 ], [ 0, 0, -1.1792660466913567e-9 ] ], [ [ 0, 0, 2.042548708505604e-9 ], [ 0, 0, -1.1792660466913567e-9 ], [ 2.042548708505604e-9, -1.1792660466913567e-9, 0 ] ] ] } },{ "nsites": 28, "MP_id": "mp-540631", "formula": "KTa(GeO3)3", "crystal_system": "hexagonal", "point_group": "-6m2", "space_group": "P-6c2", "space_group_number": 188, "input_params": { "structure": "# generated using pymatgen\ndata_KTa(GeO3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.97199995\n_cell_length_b 6.97199995\n_cell_length_c 10.14400000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KTa(GeO3)3\n_chemical_formula_sum 'K2 Ta2 Ge6 O18'\n_cell_volume 427.02629942\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.33333333 0.66666667 0.50000000 1\n K K1 1 0.33333333 0.66666667 0.00000000 1\n Ta Ta2 1 0.00000000 0.00000000 0.50000000 1\n Ta Ta3 1 0.00000000 0.00000000 0.00000000 1\n Ge Ge4 1 0.73866633 0.62533367 0.75000000 1\n Ge Ge5 1 0.88666733 0.26133367 0.75000000 1\n Ge Ge6 1 0.37466633 0.11333267 0.75000000 1\n Ge Ge7 1 0.37466633 0.26133367 0.25000000 1\n Ge Ge8 1 0.88666733 0.62533367 0.25000000 1\n Ge Ge9 1 0.73866633 0.11333267 0.25000000 1\n O O10 1 0.92166633 0.52833367 0.75000000 1\n O O11 1 0.60666733 0.07833367 0.75000000 1\n O O12 1 0.47166633 0.39333267 0.75000000 1\n O O13 1 0.47166633 0.07833367 0.25000000 1\n O O14 1 0.60666733 0.52833367 0.25000000 1\n O O15 1 0.92166633 0.39333267 0.25000000 1\n O O16 1 0.76466633 0.77333367 0.61000000 1\n O O17 1 0.00866733 0.23533367 0.89000000 1\n O O18 1 0.22666633 0.99133267 0.89000000 1\n O O19 1 0.22666633 0.99133267 0.61000000 1\n O O20 1 0.00866733 0.23533367 0.61000000 1\n O O21 1 0.22666633 0.23533367 0.39000000 1\n O O22 1 0.00866733 0.77333367 0.39000000 1\n O O23 1 0.76466633 0.99133267 0.39000000 1\n O O24 1 0.00866733 0.77333367 0.11000000 1\n O O25 1 0.76466633 0.99133267 0.11000000 1\n O O26 1 0.76466633 0.77333367 0.89000000 1\n O O27 1 0.22666633 0.23533367 0.11000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 4 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "61ae21bc5ac1cb7e98efd27bc088f0ac", "c6b0962d933b720a5ffb128db228a418", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.0458973962145177, -6.703447876776407e-16, -1.502354368776512e-29 ], [ 0, 3.045897396225808, -2.602154097701169e-29 ], [ 1.502354368776512e-29, -2.6021540977011693e-29, 3.3979705803285007 ] ], "dte": [ [ [ -5.301373110486241e-9, 0.18591553749786544, 0 ], [ 0.18591553749786544, -1.7671243927580308e-9, 0 ], [ 0, 0, -2.0594345325129626e-9 ] ], [ [ 0.18591553749786538, -1.7671243984080503e-9, 0 ], [ -1.7671243763815001e-9, -0.1859155334178925, 0 ], [ 0, 0, 1.189015081728051e-9 ] ], [ [ 0, 0, -2.059434532512963e-9 ], [ 0, 0, 1.189015081728051e-9 ], [ -2.059434532512963e-9, 1.189015081728051e-9, 0 ] ] ] } },{ "nsites": 23, "MP_id": "mp-9203", "formula": "Al6Cd4SO12", "crystal_system": "cubic", "point_group": "-43m", "space_group": "I-43m", "space_group_number": 217, "input_params": { "structure": "# generated using pymatgen\ndata_Al6Cd4SO12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.63669861\n_cell_length_b 7.63669861\n_cell_length_c 7.63669861\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al6Cd4SO12\n_chemical_formula_sum 'Al6 Cd4 S1 O12'\n_cell_volume 342.84282342\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.75000000 0.25000000 0.50000000 1\n Al Al1 1 0.25000000 0.75000000 0.50000000 1\n Al Al2 1 0.50000000 0.25000000 0.75000000 1\n Al Al3 1 0.50000000 0.75000000 0.25000000 1\n Al Al4 1 0.75000000 0.50000000 0.25000000 1\n Al Al5 1 0.25000000 0.50000000 0.75000000 1\n Cd Cd6 1 0.00000000 0.00000000 0.33200000 1\n Cd Cd7 1 0.00000000 0.33200000 0.00000000 1\n Cd Cd8 1 0.66800000 0.66800000 0.66800000 1\n Cd Cd9 1 0.33200000 0.00000000 0.00000000 1\n O O10 1 0.27280000 0.00000000 0.55220000 1\n O O11 1 0.72060000 0.44780000 0.44780000 1\n O O12 1 0.55220000 0.00000000 0.27280000 1\n O O13 1 0.55220000 0.27280000 0.00000000 1\n O O14 1 0.72720000 0.72720000 0.27940000 1\n O O15 1 0.72720000 0.27940000 0.72720000 1\n O O16 1 0.27940000 0.72720000 0.72720000 1\n O O17 1 0.00000000 0.55220000 0.27280000 1\n O O18 1 0.00000000 0.27280000 0.55220000 1\n O O19 1 0.44780000 0.44780000 0.72060000 1\n O O20 1 0.27280000 0.55220000 0.00000000 1\n O O21 1 0.44780000 0.72060000 0.44780000 1\n S S22 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 51, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 3, 3, 3 ], "pseudopotential_md5": [ "78862c5e78a128cf554d81281cb3e435", "63f721ceaa49246271c7eb307fabe70e", "6a67bb186574a0a5520a65058db4c223", "d04d977d2ded0820968bcc89f46eb36a" ] }, "dte_output": { "eps_inf": [ [ 3.3224645547128224, -2.220446049250313e-16, -2.220446049250313e-16 ], [ 0, 3.322464554712823, -4.440892098500626e-16 ], [ -2.220446049250313e-16, -6.661338147750939e-16, 3.3224645547128224 ] ], "dte": [ [ [ -7.3800568472019e-11, 2.4600353985037532e-11, -2.4600353985037532e-11 ], [ 2.4600241407909648e-11, 2.460026413283181e-11, -1.0967798538887141 ], [ -2.4600241407909648e-11, -1.0967798538887141, 2.460026413283181e-11 ] ], [ [ 2.460011484851419e-11, 2.4600353985037532e-11, -1.0967798538887141 ], [ 2.4600241407909648e-11, -7.380086704065423e-11, -2.460030145391121e-11 ], [ -1.0967798538887144, -2.460030145391121e-11, 2.460026413283181e-11 ] ], [ [ -2.460011484851419e-11, -1.0967798538887141, 2.4600353985037532e-11 ], [ -1.0967798538887144, -2.460026413283181e-11, 2.460030145391121e-11 ], [ 2.4600241407909648e-11, 2.460030145391121e-11, 7.380086704065423e-11 ] ] ] } },{ "nsites": 23, "MP_id": "mp-9535", "formula": "Al6Cd4TeO12", "crystal_system": "cubic", "point_group": "-43m", "space_group": "I-43m", "space_group_number": 217, "input_params": { "structure": "# generated using pymatgen\ndata_Al6Cd4TeO12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.74209390\n_cell_length_b 7.74209390\n_cell_length_c 7.74209390\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al6Cd4TeO12\n_chemical_formula_sum 'Al6 Cd4 Te1 O12'\n_cell_volume 357.23451489\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.50000000 0.25000000 0.75000000 1\n Al Al1 1 0.50000000 0.75000000 0.25000000 1\n Al Al2 1 0.75000000 0.50000000 0.25000000 1\n Al Al3 1 0.25000000 0.50000000 0.75000000 1\n Al Al4 1 0.75000000 0.25000000 0.50000000 1\n Al Al5 1 0.25000000 0.75000000 0.50000000 1\n Cd Cd6 1 0.35880000 0.00000000 0.00000000 1\n Cd Cd7 1 0.64120000 0.64120000 0.64120000 1\n Cd Cd8 1 0.00000000 0.35880000 0.00000000 1\n Cd Cd9 1 0.00000000 0.00000000 0.35880000 1\n O O10 1 0.00000000 0.56370000 0.27810000 1\n O O11 1 0.71440000 0.43630000 0.43630000 1\n O O12 1 0.56370000 0.00000000 0.27810000 1\n O O13 1 0.56370000 0.27810000 0.00000000 1\n O O14 1 0.43630000 0.71440000 0.43630000 1\n O O15 1 0.27810000 0.00000000 0.56370000 1\n O O16 1 0.27810000 0.56370000 0.00000000 1\n O O17 1 0.43630000 0.43630000 0.71440000 1\n O O18 1 0.00000000 0.27810000 0.56370000 1\n O O19 1 0.72190000 0.72190000 0.28560000 1\n O O20 1 0.28560000 0.72190000 0.72190000 1\n O O21 1 0.72190000 0.28560000 0.72190000 1\n Te Te22 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 51, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 3, 3, 3 ], "pseudopotential_md5": [ "78862c5e78a128cf554d81281cb3e435", "63f721ceaa49246271c7eb307fabe70e", "6a67bb186574a0a5520a65058db4c223", "9bb5366eae1a3c4e0525d0dc9941a6c5" ] }, "dte_output": { "eps_inf": [ [ 3.556909328006275, -4.962585895196398e-16, 4.962585895196398e-16 ], [ -4.440892098500626e-16, 3.5569093280062747, 4.440892098500626e-16 ], [ 4.440892098500626e-16, 4.440892098500626e-16, 3.5569093280062747 ] ], "dte": [ [ [ -1.2554546247114476e-10, 4.184847903989901e-11, -4.184847903989901e-11 ], [ 4.184847903989901e-11, 4.184848749038159e-11, -1.3029479274216325 ], [ -4.184847903989901e-11, -1.3029479274216325, 4.184848749038159e-11 ] ], [ [ 4.184848749038159e-11, 4.184847903989901e-11, -1.3029479274216325 ], [ 4.184847903989901e-11, -1.2554546247114476e-10, -4.184848749038159e-11 ], [ -1.3029479274216325, -4.184848749038159e-11, 4.184848749038159e-11 ] ], [ [ -4.184848749038159e-11, -1.3029479274216325, 4.184847903989901e-11 ], [ -1.3029479274216325, -4.184848749038159e-11, 4.184848749038159e-11 ], [ 4.184847903989901e-11, 4.184848749038159e-11, 1.2554546247114476e-10 ] ] ] } },{ "nsites": 23, "MP_id": "mp-557537", "formula": "Zn4P6N12O", "crystal_system": "cubic", "point_group": "-43m", "space_group": "I-43m", "space_group_number": 217, "input_params": { "structure": "# generated using pymatgen\ndata_Zn4P6N12O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.13812774\n_cell_length_b 7.13812774\n_cell_length_c 7.13812774\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn4P6N12O\n_chemical_formula_sum 'Zn4 P6 N12 O1'\n_cell_volume 279.98260866\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n N N0 1 0.73717000 0.27354000 0.73717000 1\n N N1 1 0.53637000 0.00000000 0.26283000 1\n N N2 1 0.46363000 0.46363000 0.72646000 1\n N N3 1 0.72646000 0.46363000 0.46363000 1\n N N4 1 0.00000000 0.26283000 0.53637000 1\n N N5 1 0.26283000 0.00000000 0.53637000 1\n N N6 1 0.27354000 0.73717000 0.73717000 1\n N N7 1 0.00000000 0.53637000 0.26283000 1\n N N8 1 0.26283000 0.53637000 0.00000000 1\n N N9 1 0.73717000 0.73717000 0.27354000 1\n N N10 1 0.53637000 0.26283000 0.00000000 1\n N N11 1 0.46363000 0.72646000 0.46363000 1\n O O12 1 0.00000000 0.00000000 0.00000000 1\n P P13 1 0.25000000 0.50000000 0.75000000 1\n P P14 1 0.75000000 0.50000000 0.25000000 1\n P P15 1 0.50000000 0.25000000 0.75000000 1\n P P16 1 0.75000000 0.25000000 0.50000000 1\n P P17 1 0.25000000 0.75000000 0.50000000 1\n P P18 1 0.50000000 0.75000000 0.25000000 1\n Zn Zn19 1 0.66372000 0.66372000 0.66372000 1\n Zn Zn20 1 0.00000000 0.00000000 0.33628000 1\n Zn Zn21 1 0.00000000 0.33628000 0.00000000 1\n Zn Zn22 1 0.33628000 0.00000000 0.00000000 1\n", "ecut": 44, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 3, 3, 3 ], "pseudopotential_md5": [ "e138216fe41ba3e27e637b05d9f4fd1d", "6a67bb186574a0a5520a65058db4c223", "8f0c7b8a958a80a8fb54c5edbccaafb8", "b7208972faba33e3ca323724c93f623b" ] }, "dte_output": { "eps_inf": [ [ 4.6357248812636875, -4.575451096927066e-16, 4.575451096927066e-16 ], [ -1.3322676295501878e-15, 4.635724881263686, 4.440892098500626e-16 ], [ 1.3322676295501878e-15, 1.3322676295501878e-15, 4.6357248812636875 ] ], "dte": [ [ [ -9.117896423098194e-11, 3.0392583162605636e-11, -3.0392583162605636e-11 ], [ 3.039341027670164e-11, 3.039338676543467e-11, 2.8381944949663254 ], [ -3.039341027670164e-11, 2.8381944949663254, 3.039338676543467e-11 ] ], [ [ 3.039321589896009e-11, 3.039313457200297e-11, 2.8381944949663254 ], [ 3.0392307457906965e-11, -9.117930596393111e-11, -3.0392408189850874e-11 ], [ 2.8381944949663254, -3.039351100864556e-11, 3.039338676543467e-11 ] ], [ [ -3.039321589896009e-11, 2.8381944949663254, 3.039313457200297e-11 ], [ 2.8381944949663254, -3.039338676543467e-11, 3.039351100864556e-11 ], [ 3.0392307457906965e-11, 3.0392408189850874e-11, 9.117930596393111e-11 ] ] ] } },{ "nsites": 28, "MP_id": "mp-18168", "formula": "TlZnPO4", "crystal_system": "monoclinic", "point_group": "2", "space_group": "P2_1", "space_group_number": 4, "input_params": { "structure": "# generated using pymatgen\ndata_TlZnPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.73200000\n_cell_length_b 5.46800000\n_cell_length_c 8.84100000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.61000003\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlZnPO4\n_chemical_formula_sum 'Tl4 Zn4 P4 O16'\n_cell_volume 422.10355512\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.50440000 0.51460000 0.31730000 1\n Tl Tl1 1 0.49560000 0.01460000 0.68270000 1\n Tl Tl2 1 0.00240000 0.50000000 0.18890000 1\n Tl Tl3 1 0.99760000 0.00000000 0.81110000 1\n Zn Zn4 1 0.67230000 0.48760000 0.92610000 1\n Zn Zn5 1 0.32770000 0.98760000 0.07390000 1\n Zn Zn6 1 0.17310000 0.51810000 0.59680000 1\n Zn Zn7 1 0.82690000 0.01810000 0.40320000 1\n P P8 1 0.30470000 0.48850000 0.93100000 1\n P P9 1 0.69530000 0.98850000 0.06900000 1\n P P10 1 0.80620000 0.51260000 0.59980000 1\n P P11 1 0.19380000 0.01260000 0.40020000 1\n O O12 1 0.68040000 0.07930000 0.24000000 1\n O O13 1 0.31960000 0.57930000 0.76000000 1\n O O14 1 0.22820000 0.73570000 0.44130000 1\n O O15 1 0.77180000 0.23570000 0.55870000 1\n O O16 1 0.22150000 0.73440000 0.01000000 1\n O O17 1 0.77850000 0.23440000 0.99000000 1\n O O18 1 0.31130000 0.09180000 0.28540000 1\n O O19 1 0.68870000 0.59180000 0.71460000 1\n O O20 1 0.79510000 0.66280000 0.45200000 1\n O O21 1 0.20490000 0.16280000 0.54800000 1\n O O22 1 0.21550000 0.27700000 0.95690000 1\n O O23 1 0.78450000 0.77700000 0.04310000 1\n O O24 1 0.96550000 0.48450000 0.67190000 1\n O O25 1 0.03450000 0.98450000 0.32810000 1\n O O26 1 0.53490000 0.02510000 0.99860000 1\n O O27 1 0.46510000 0.52510000 0.00140000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 4, 7, 4 ], "pseudopotential_md5": [ "01930a1b5dccb652cca2e6c108cc28c3", "b7208972faba33e3ca323724c93f623b", "8f0c7b8a958a80a8fb54c5edbccaafb8", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.5292797009092705, 0, 0.000895323902784913 ], [ 0, 3.5144961035405586, 0 ], [ 0.0008953239027849128, 0, 3.5117749064169397 ] ], "dte": [ [ [ 0, 1.4379462741609206, 0 ], [ 1.4379462741609206, 0, -2.020417119779211 ], [ 0, -2.020417119779211, 0 ] ], [ [ 1.4379462741609206, 0, -2.020417119779212 ], [ 0, -2.708065468689649, 0 ], [ -2.020417119779212, 0, 1.871841679554215 ] ], [ [ 0, -2.020417119779211, 0 ], [ -2.020417119779212, 0, 1.871841679554214 ], [ 0, 1.871841679554214, 0 ] ] ] } },{ "nsites": 22, "MP_id": "mp-555318", "formula": "K2Zn(SiO3)2", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "C222_1", "space_group_number": 20, "input_params": { "structure": "# generated using pymatgen\ndata_K2Zn(SiO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.72148932\n_cell_length_b 5.72148932\n_cell_length_c 10.44990000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 113.21007240\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2Zn(SiO3)2\n_chemical_formula_sum 'K4 Zn2 Si4 O12'\n_cell_volume 314.39602828\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.71810000 0.06350000 0.57550000 1\n K K1 1 0.93650000 0.28190000 0.92450000 1\n K K2 1 0.28190000 0.93650000 0.07550000 1\n K K3 1 0.06350000 0.71810000 0.42450000 1\n O O4 1 0.45190000 0.54810000 0.25000000 1\n O O5 1 0.48140000 0.12240000 0.33620000 1\n O O6 1 0.48490000 0.48490000 0.50000000 1\n O O7 1 0.12240000 0.48140000 0.66380000 1\n O O8 1 0.51860000 0.87760000 0.83620000 1\n O O9 1 0.93830000 0.78230000 0.87600000 1\n O O10 1 0.06170000 0.21770000 0.37600000 1\n O O11 1 0.54810000 0.45190000 0.75000000 1\n O O12 1 0.87760000 0.51860000 0.16380000 1\n O O13 1 0.78230000 0.93830000 0.12400000 1\n O O14 1 0.21770000 0.06170000 0.62400000 1\n O O15 1 0.51510000 0.51510000 0.00000000 1\n Si Si16 1 0.63460000 0.66920000 0.86330000 1\n Si Si17 1 0.66920000 0.63460000 0.13670000 1\n Si Si18 1 0.33080000 0.36540000 0.63670000 1\n Si Si19 1 0.36540000 0.33080000 0.36330000 1\n Zn Zn20 1 0.80710000 0.19290000 0.25000000 1\n Zn Zn21 1 0.19290000 0.80710000 0.75000000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 6, 3 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "6a67bb186574a0a5520a65058db4c223", "c43b6e679740ef26375b1564b7e28ec5", "b7208972faba33e3ca323724c93f623b" ] }, "dte_output": { "eps_inf": [ [ 2.6505886472635045, 0, 0 ], [ 0, 2.7127970364297287, 0 ], [ 0, 0, 2.71033854973889 ] ], "dte": [ [ [ 0, 0, -2.1107749993267315e-12 ], [ 0, 0, -0.055410748886355776 ], [ -2.1107749993267315e-12, -0.055410748886355776, 0 ] ], [ [ 0, 0, -0.055410748886355776 ], [ 0, 0, 4.856680724327098e-12 ], [ -0.055410748886355776, 4.856680724327098e-12, 0 ] ], [ [ -2.1107775078905754e-12, -0.05541074888635578, 0 ], [ -0.05541074888635578, 4.85668427536355e-12, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 24, "MP_id": "mp-17392", "formula": "Sr2ZnGe2O7", "crystal_system": "tetragonal", "point_group": "-42m", "space_group": "P-42_1m", "space_group_number": 113, "input_params": { "structure": "# generated using pymatgen\ndata_Sr2ZnGe2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.16900000\n_cell_length_b 8.16900000\n_cell_length_c 5.33700000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2ZnGe2O7\n_chemical_formula_sum 'Sr4 Zn2 Ge4 O14'\n_cell_volume 356.15167806\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.16518000 0.66518000 0.50656000 1\n Sr Sr1 1 0.66518000 0.83482000 0.49344000 1\n Sr Sr2 1 0.33482000 0.16518000 0.49344000 1\n Sr Sr3 1 0.83482000 0.33482000 0.50656000 1\n Zn Zn4 1 0.00000000 0.00000000 0.00000000 1\n Zn Zn5 1 0.50000000 0.50000000 0.00000000 1\n Ge Ge6 1 0.35755000 0.85755000 0.95255000 1\n Ge Ge7 1 0.64245000 0.14245000 0.95255000 1\n Ge Ge8 1 0.85755000 0.64245000 0.04745000 1\n Ge Ge9 1 0.14245000 0.35755000 0.04745000 1\n O O10 1 0.41764000 0.68014000 0.79514000 1\n O O11 1 0.58236000 0.31986000 0.79514000 1\n O O12 1 0.31986000 0.41764000 0.20486000 1\n O O13 1 0.68014000 0.58236000 0.20486000 1\n O O14 1 0.18014000 0.91764000 0.79514000 1\n O O15 1 0.91764000 0.81986000 0.20486000 1\n O O16 1 0.08236000 0.18014000 0.20486000 1\n O O17 1 0.81986000 0.08236000 0.79514000 1\n O O18 1 0.36109000 0.86109000 0.27401000 1\n O O19 1 0.86109000 0.63891000 0.72599000 1\n O O20 1 0.00000000 0.50000000 0.17652000 1\n O O21 1 0.50000000 0.00000000 0.82348000 1\n O O22 1 0.63891000 0.13891000 0.27401000 1\n O O23 1 0.13891000 0.36109000 0.72599000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 4, 4, 7 ], "pseudopotential_md5": [ "9260f71663173a4ca5a763931b7ca0c9", "b7208972faba33e3ca323724c93f623b", "c6b0962d933b720a5ffb128db228a418", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.264132715230067, 0, 0 ], [ 0, 3.264132715230067, 0 ], [ 0, 0, 3.241357772387464 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -0.06945996759892335 ], [ 0, -0.06945996759892335, 0 ] ], [ [ 0, 0, -0.06945996759892335 ], [ 0, 0, 0 ], [ -0.06945996759892335, 0, 0 ] ], [ [ 0, -0.06945996759892335, 0 ], [ -0.06945996759892335, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 24, "MP_id": "mp-707138", "formula": "Ag2PHO4", "crystal_system": "trigonal", "point_group": "3", "space_group": "P3_1", "space_group_number": 144, "input_params": { "structure": "# generated using pymatgen\ndata_Ag2PHO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.18999989\n_cell_length_b 6.18999989\n_cell_length_c 9.01500000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag2PHO4\n_chemical_formula_sum 'Ag6 P3 H3 O12'\n_cell_volume 299.14217407\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.49693333 0.74846667 0.00003300 1\n Ag Ag1 1 0.25153333 0.74846667 0.33336633 1\n Ag Ag2 1 0.25153333 0.50306667 0.66669967 1\n Ag Ag3 1 0.92313333 0.46156667 0.00003300 1\n Ag Ag4 1 0.53843333 0.46156667 0.33336633 1\n Ag Ag5 1 0.53843333 0.07686667 0.66669967 1\n P P6 1 0.31593333 0.15796667 0.00003300 1\n P P7 1 0.84203333 0.15796667 0.33336633 1\n P P8 1 0.84203333 0.68406667 0.66669967 1\n H H9 1 0.95333333 0.90666667 0.16663300 1\n H H10 1 0.09333333 0.04666667 0.49996633 1\n H H11 1 0.95333333 0.04666667 0.83329967 1\n O O12 1 0.47893333 0.07896667 0.91863300 1\n O O13 1 0.92103333 0.39996667 0.25196633 1\n O O14 1 0.60003333 0.52106667 0.58529967 1\n O O15 1 0.47893333 0.39996667 0.08136700 1\n O O16 1 0.92103333 0.52106667 0.74803367 1\n O O17 1 0.60003333 0.07896667 0.41470033 1\n O O18 1 0.14743333 0.94166667 0.10863300 1\n O O19 1 0.05833333 0.20576667 0.44196633 1\n O O20 1 0.79423333 0.85256667 0.77529967 1\n O O21 1 0.14743333 0.20576667 0.89136700 1\n O O22 1 0.05833333 0.85256667 0.55803367 1\n O O23 1 0.79423333 0.94166667 0.22470033 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 6, 6, 4 ], "pseudopotential_md5": [ "f1387852c259f40e787bda5e49a25a92", "8f0c7b8a958a80a8fb54c5edbccaafb8", "0fc3e6344aabf33cd3c7209e54d0eebd", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.7780507230230387, 1.3711225608000659e-11, 1.0829766479404592e-27 ], [ 1.3711254354120683e-11, 3.77805072304074, -1.875770577665519e-27 ], [ 0, 0, 3.801773746437785 ] ], "dte": [ [ [ -0.0016803431049373064, -1.1664878026554601, -0.0015792497646797672 ], [ -1.1664878026554601, 0.001680344497143226, 5.2595980528519505e-9 ], [ -0.001579249764679766, 5.2595980528519505e-9, -3.652886503763106e-9 ] ], [ [ -1.1664878026554601, 0.0016803444971431917, 5.259598053033107e-9 ], [ 0.001680344497143067, 1.166487801852477, -0.001579243691420125 ], [ 5.259598052649182e-9, -0.001579243691420125, 2.108995006279508e-9 ] ], [ [ -0.0015792497646797666, 5.2595980531077595e-9, -3.6528865037631063e-9 ], [ 5.259598053062281e-9, -0.0015792436914201255, 2.108995006279508e-9 ], [ -3.6528865037631063e-9, 2.108995006279508e-9, -0.01880853124331879 ] ] ] } },{ "nsites": 28, "MP_id": "mp-18463", "formula": "RbZnPO4", "crystal_system": "monoclinic", "point_group": "2", "space_group": "P2_1", "space_group_number": 4, "input_params": { "structure": "# generated using pymatgen\ndata_RbZnPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.85500000\n_cell_length_b 5.40800000\n_cell_length_c 8.95600000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.89999997\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbZnPO4\n_chemical_formula_sum 'Rb4 Zn4 P4 O16'\n_cell_volume 428.83058472\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.49820000 0.21350000 0.68960000 1\n Rb Rb1 1 0.50180000 0.71350000 0.31040000 1\n Rb Rb2 1 0.00690000 0.74760000 0.19960000 1\n Rb Rb3 1 0.99310000 0.24760000 0.80040000 1\n Zn Zn4 1 0.32780000 0.20870000 0.09230000 1\n Zn Zn5 1 0.67220000 0.70870000 0.90770000 1\n Zn Zn6 1 0.82560000 0.25000000 0.42250000 1\n Zn Zn7 1 0.17440000 0.75000000 0.57750000 1\n P P8 1 0.69300000 0.21020000 0.09650000 1\n P P9 1 0.30700000 0.71020000 0.90350000 1\n P P10 1 0.80440000 0.74030000 0.57720000 1\n P P11 1 0.19560000 0.24030000 0.42280000 1\n O O12 1 0.80390000 0.79550000 0.74710000 1\n O O13 1 0.19610000 0.29550000 0.25290000 1\n O O14 1 0.72840000 0.94990000 0.49110000 1\n O O15 1 0.27160000 0.44990000 0.50890000 1\n O O16 1 0.71860000 0.49660000 0.54290000 1\n O O17 1 0.28140000 0.99660000 0.45710000 1\n O O18 1 0.96540000 0.71780000 0.52050000 1\n O O19 1 0.03460000 0.21780000 0.47950000 1\n O O20 1 0.70770000 0.36470000 0.95200000 1\n O O21 1 0.29230000 0.86470000 0.04800000 1\n O O22 1 0.72990000 0.93850000 0.06670000 1\n O O23 1 0.27010000 0.43850000 0.93330000 1\n O O24 1 0.46580000 0.74400000 0.83800000 1\n O O25 1 0.53420000 0.24400000 0.16200000 1\n O O26 1 0.19200000 0.80980000 0.78750000 1\n O O27 1 0.80800000 0.30980000 0.21250000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 4, 7, 4 ], "pseudopotential_md5": [ "a21faa11481294a715e109d32908b245", "b7208972faba33e3ca323724c93f623b", "8f0c7b8a958a80a8fb54c5edbccaafb8", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.6181962625994633, 0, 0.005096369365084276 ], [ 0, 2.6863609477909267, 0 ], [ 0.005096369365084286, 0, 2.656861260939041 ] ], "dte": [ [ [ 0, 0.24956929781937828, 0 ], [ 0.24956929781937828, 0, 0.30980984364403635 ], [ 0, 0.30980984364403635, 0 ] ], [ [ 0.24956929781937842, 0, 0.3098098436440364 ], [ 0, -0.7804010187901265, 0 ], [ 0.30980984364403635, 0, 0.8955223349065572 ] ], [ [ 0, 0.3098098436440364, 0 ], [ 0.30980984364403635, 0, 0.8955223349065572 ], [ 0, 0.8955223349065572, 0 ] ] ] } },{ "nsites": 28, "MP_id": "mp-27914", "formula": "Na3BiO3", "crystal_system": "cubic", "point_group": "-43m", "space_group": "I-43m", "space_group_number": 217, "input_params": { "structure": "# generated using pymatgen\ndata_Na3BiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.38918809\n_cell_length_b 8.38918809\n_cell_length_c 8.38918809\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3BiO3\n_chemical_formula_sum 'Na12 Bi4 O12'\n_cell_volume 454.50420312\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.71540000 0.71540000 0.71540000 1\n Bi Bi1 1 0.00000000 0.28460000 0.00000000 1\n Bi Bi2 1 0.28460000 0.00000000 0.00000000 1\n Bi Bi3 1 0.00000000 0.00000000 0.28460000 1\n Na Na4 1 0.72950000 0.00000000 0.48570000 1\n Na Na5 1 0.72950000 0.48570000 0.00000000 1\n Na Na6 1 0.24380000 0.51430000 0.51430000 1\n Na Na7 1 0.51430000 0.24380000 0.51430000 1\n Na Na8 1 0.27050000 0.75620000 0.27050000 1\n Na Na9 1 0.48570000 0.00000000 0.72950000 1\n Na Na10 1 0.48570000 0.72950000 0.00000000 1\n Na Na11 1 0.27050000 0.27050000 0.75620000 1\n Na Na12 1 0.00000000 0.48570000 0.72950000 1\n Na Na13 1 1.00000000 0.72950000 0.48570000 1\n Na Na14 1 0.75620000 0.27050000 0.27050000 1\n Na Na15 1 0.51430000 0.51430000 0.24380000 1\n O O16 1 0.25620000 0.77470000 0.77470000 1\n O O17 1 0.48150000 0.00000000 0.22530000 1\n O O18 1 0.48150000 0.22530000 0.00000000 1\n O O19 1 0.77470000 0.77470000 0.25620000 1\n O O20 1 0.00000000 0.48150000 0.22530000 1\n O O21 1 0.00000000 0.22530000 0.48150000 1\n O O22 1 0.74380000 0.51850000 0.51850000 1\n O O23 1 0.51850000 0.51850000 0.74380000 1\n O O24 1 0.51850000 0.74380000 0.51850000 1\n O O25 1 0.22530000 0.48150000 0.00000000 1\n O O26 1 0.22530000 0.00000000 0.48150000 1\n O O27 1 0.77470000 0.25620000 0.77470000 1\n", "ecut": 44, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 3, 3, 3 ], "pseudopotential_md5": [ "5205ca6ceb0b9f71438cc255d5469edc", "46c0edc0dbb85158a81fb84cd55fe3e3", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.595324368139857, -1.0754730441594294e-15, 1.0754730441594294e-15 ], [ -1.3322676295501878e-15, 3.595324368139858, 1.7763568394002505e-15 ], [ 1.3322676295501878e-15, 1.7763568394002505e-15, 3.595324368139858 ] ], "dte": [ [ [ 2.079763966129483e-11, -6.932560936158751e-12, 6.932560936158751e-12 ], [ -6.9325397062888665e-12, -6.932541399409253e-12, 0.12707174280608963 ], [ 6.9325397062888665e-12, 0.12707174280608963, -6.932541399409253e-12 ] ], [ [ -6.932541399409253e-12, -6.9325397062888665e-12, 0.1270717428060896 ], [ -6.932560936158751e-12, 2.079763966129483e-11, 6.9325597458777324e-12 ], [ 0.1270717428060896, 6.932538516007848e-12, -6.932541399409253e-12 ] ], [ [ 6.932541399409253e-12, 0.1270717428060896, -6.9325397062888665e-12 ], [ 0.1270717428060896, 6.932541399409253e-12, -6.932538516007848e-12 ], [ -6.932560936158751e-12, -6.9325597458777324e-12, -2.079763966129483e-11 ] ] ] } },{ "nsites": 28, "MP_id": "mp-29505", "formula": "Cs3BiO3", "crystal_system": "cubic", "point_group": "23", "space_group": "P2_13", "space_group_number": 198, "input_params": { "structure": "# generated using pymatgen\ndata_Cs3BiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.20860000\n_cell_length_b 9.20860000\n_cell_length_c 9.20860000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs3BiO3\n_chemical_formula_sum 'Cs12 Bi4 O12'\n_cell_volume 780.87375393\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.02840000 0.02840000 0.02840000 1\n Cs Cs1 1 0.47160000 0.97160000 0.52840000 1\n Cs Cs2 1 0.52840000 0.47160000 0.97160000 1\n Cs Cs3 1 0.97160000 0.52840000 0.47160000 1\n Cs Cs4 1 0.96910000 0.46910000 0.03090000 1\n Cs Cs5 1 0.53090000 0.53090000 0.53090000 1\n Cs Cs6 1 0.22650000 0.27350000 0.72650000 1\n Cs Cs7 1 0.27350000 0.72650000 0.22650000 1\n Cs Cs8 1 0.72650000 0.22650000 0.27350000 1\n Cs Cs9 1 0.77350000 0.77350000 0.77350000 1\n Cs Cs10 1 0.46910000 0.03090000 0.96910000 1\n Cs Cs11 1 0.03090000 0.96910000 0.46910000 1\n Bi Bi12 1 0.74340000 0.75660000 0.24340000 1\n Bi Bi13 1 0.75660000 0.24340000 0.74340000 1\n Bi Bi14 1 0.24340000 0.74340000 0.75660000 1\n Bi Bi15 1 0.25660000 0.25660000 0.25660000 1\n O O16 1 0.53890000 0.23890000 0.70510000 1\n O O17 1 0.03890000 0.26110000 0.29490000 1\n O O18 1 0.46110000 0.73890000 0.79490000 1\n O O19 1 0.26110000 0.29490000 0.03890000 1\n O O20 1 0.23890000 0.70510000 0.53890000 1\n O O21 1 0.70510000 0.53890000 0.23890000 1\n O O22 1 0.73890000 0.79490000 0.46110000 1\n O O23 1 0.76110000 0.20510000 0.96110000 1\n O O24 1 0.20510000 0.96110000 0.76110000 1\n O O25 1 0.96110000 0.76110000 0.20510000 1\n O O26 1 0.79490000 0.46110000 0.73890000 1\n O O27 1 0.29490000 0.03890000 0.26110000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "b11fa3629c17689e64a0be5b0bb44663", "5205ca6ceb0b9f71438cc255d5469edc", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.5744726899241877, 0, 0 ], [ 0, 3.5744726899241877, 0 ], [ 0, 0, 3.5744726899241877 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -0.5870779230415586 ], [ 0, -0.5870779230415586, 0 ] ], [ [ 0, 0, -0.5870779230415586 ], [ 0, 0, 0 ], [ -0.5870779230415586, 0, 0 ] ], [ [ 0, -0.5870779230415586, 0 ], [ -0.5870779230415586, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 27, "MP_id": "mp-18929", "formula": "BaV2O6", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "C222", "space_group_number": 21, "input_params": { "structure": "# generated using pymatgen\ndata_BaV2O6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.59862527\n_cell_length_b 7.59862527\n_cell_length_c 7.91600000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 112.14723025\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaV2O6\n_chemical_formula_sum 'Ba3 V6 O18'\n_cell_volume 423.33984306\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.66490258 0.33509742 0.50000000 1\n Ba Ba1 1 0.33509742 0.66490258 0.50000000 1\n Ba Ba2 1 0.50000000 0.50000000 0.00000000 1\n O O3 1 0.64392856 0.91222671 0.06133528 1\n O O4 1 0.35607144 0.08777329 0.06133528 1\n O O5 1 0.91222671 0.64392856 0.93866472 1\n O O6 1 0.08777329 0.35607144 0.93866472 1\n O O7 1 0.67188231 0.99311288 0.40985332 1\n O O8 1 0.32811769 0.00688712 0.40985332 1\n O O9 1 0.99311288 0.67188231 0.59014668 1\n O O10 1 0.00688712 0.32811769 0.59014668 1\n O O11 1 0.37137844 0.81922549 0.81783891 1\n O O12 1 0.00000000 0.00000000 0.75303920 1\n O O13 1 0.00000000 0.00000000 0.24696080 1\n O O14 1 0.33224038 0.33381363 0.70203139 1\n O O15 1 0.66775962 0.66618637 0.70203139 1\n O O16 1 0.62862156 0.18077451 0.81783891 1\n O O17 1 0.66618637 0.66775962 0.29796861 1\n O O18 1 0.18077451 0.62862156 0.18216109 1\n O O19 1 0.81922549 0.37137844 0.18216109 1\n O O20 1 0.33381363 0.33224038 0.29796861 1\n V V21 1 0.50000000 0.00000000 0.93560041 1\n V V22 1 1.00000000 0.50000000 0.06439959 1\n V V23 1 0.24907701 0.10091932 0.25815981 1\n V V24 1 0.75092299 0.89908067 0.25815981 1\n V V25 1 0.89908067 0.75092299 0.74184019 1\n V V26 1 0.10091933 0.24907701 0.74184019 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "a2f3b9aee48643a5d01b61fb839f4a0c", "6a67bb186574a0a5520a65058db4c223", "60d5c9d44949638b2e1ea75987df6626" ] }, "dte_output": { "eps_inf": [ [ 3.996381161487648, 0, 0 ], [ 0, 3.8656262651257145, 0 ], [ 0, 0, 3.644740641158854 ] ], "dte": [ [ [ 0, 0, 4.198019536395117e-11 ], [ 0, 0, 0.42729095255143995 ], [ 4.198019536395117e-11, 0.4272909525514398, 0 ] ], [ [ 0, 0, 0.42729095255143995 ], [ 0, 0, -9.278513800836729e-11 ], [ 0.4272909525514398, -9.278513800836729e-11, 0 ] ], [ [ 4.1980212760995106e-11, 0.4272909525514398, 0 ], [ 0.4272909525514398, -9.278518433528747e-11, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 12, "MP_id": "mp-6945", "formula": "SiO2", "crystal_system": "tetragonal", "point_group": "422", "space_group": "P4_12_12", "space_group_number": 92, "input_params": { "structure": "# generated using pymatgen\ndata_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.97510000\n_cell_length_b 4.97510000\n_cell_length_c 6.92610000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si4 O8'\n_cell_volume 171.43219535\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.70120000 0.70120000 0.50000000 1\n Si Si1 1 0.79880000 0.20120000 0.75000000 1\n Si Si2 1 0.20120000 0.79880000 0.25000000 1\n Si Si3 1 0.29880000 0.29880000 0.00000000 1\n O O4 1 0.89930000 0.76010000 0.32320000 1\n O O5 1 0.10070000 0.23990000 0.82320000 1\n O O6 1 0.76010000 0.89930000 0.67680000 1\n O O7 1 0.26010000 0.60070000 0.07320000 1\n O O8 1 0.23990000 0.10070000 0.17680000 1\n O O9 1 0.39930000 0.73990000 0.42680000 1\n O O10 1 0.60070000 0.26010000 0.92680000 1\n O O11 1 0.73990000 0.39930000 0.57320000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 7, 5 ], "pseudopotential_md5": [ "c43b6e679740ef26375b1564b7e28ec5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.2488902726243545, 0, 0 ], [ 0, 2.2488902726243545, 0 ], [ 0, 0, 2.2377780225316366 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 2.314907028051759e-13 ], [ 0, 2.314907170974087e-13, 0 ] ], [ [ 0, 0, 2.314907028051759e-13 ], [ 0, 0, 0 ], [ 2.314907170974087e-13, 0, 0 ] ], [ [ 0, 2.314907028051759e-13, 0 ], [ 2.314907028051759e-13, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 22, "MP_id": "mp-29910", "formula": "Sr4I6O", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_Sr4I6O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.74700000\n_cell_length_b 10.74700000\n_cell_length_c 7.86780000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr4I6O\n_chemical_formula_sum 'Sr8 I12 O2'\n_cell_volume 786.97047821\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.57687001 0.78843500 0.48599000 1\n Sr Sr1 1 0.78843500 0.21156499 0.98599000 1\n Sr Sr2 1 0.66666667 0.33333333 0.38470000 1\n Sr Sr3 1 0.21156499 0.42312999 0.48599000 1\n Sr Sr4 1 0.21156500 0.78843501 0.48599000 1\n Sr Sr5 1 0.78843501 0.57687001 0.98599000 1\n Sr Sr6 1 0.42312999 0.21156500 0.98599000 1\n Sr Sr7 1 0.33333333 0.66666667 0.88470000 1\n I I8 1 0.93084001 0.46542001 0.67690000 1\n I I9 1 0.53457999 0.06915999 0.67690000 1\n I I10 1 0.06915999 0.53457999 0.17690000 1\n I I11 1 0.53457999 0.46542001 0.67690000 1\n I I12 1 0.25532001 0.12766000 0.36865000 1\n I I13 1 0.12766000 0.25532001 0.86865000 1\n I I14 1 0.12766000 0.87234000 0.86865000 1\n I I15 1 0.87234000 0.12766000 0.36865000 1\n I I16 1 0.87234000 0.74467999 0.36865000 1\n I I17 1 0.74467999 0.87234000 0.86865000 1\n I I18 1 0.46542001 0.53457999 0.17690000 1\n I I19 1 0.46542001 0.93084001 0.17690000 1\n O O20 1 0.66666667 0.33333333 0.08400000 1\n O O21 1 0.33333333 0.66666667 0.58400000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 6 ], "pseudopotential_md5": [ "9260f71663173a4ca5a763931b7ca0c9", "5ef4a49740ca641f136ea9d6dc184ba3", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.320027781551944, -5.166519996714289e-16, -1.2475342579463672e-27 ], [ -4.440892098500626e-16, 4.320027781569059, 2.1607927189514153e-27 ], [ 0, 0, 4.27424653239193 ] ], "dte": [ [ [ 0, 0, -2.104821222047046 ], [ 0, 0, -2.1062381941315568e-10 ], [ -2.104821222047046, -2.1062421176597142e-10, 0 ] ], [ [ 0, 0, -2.1062375102155392e-10 ], [ 0, 0, -2.104821222301104 ], [ -2.106238278035832e-10, -2.104821222301104, 0 ] ], [ [ -2.1048212220470455, -2.1062405469726532e-10, 0 ], [ -2.106238278035832e-10, -2.104821222301104, 0 ], [ 0, 0, 0.5765080274454554 ] ] ] } },{ "nsites": 28, "MP_id": "mp-14367", "formula": "AsPO5", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_AsPO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53600000\n_cell_length_b 8.17100000\n_cell_length_c 8.41700000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsPO5\n_chemical_formula_sum 'As4 P4 O20'\n_cell_volume 311.96479255\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.62300000 0.35000000 0.59800000 1\n As As1 1 0.12300000 0.15000000 0.40200000 1\n As As2 1 0.37700000 0.85000000 0.90200000 1\n As As3 1 0.87700000 0.65000000 0.09800000 1\n P P4 1 0.62700000 0.96900000 0.21900000 1\n P P5 1 0.12700000 0.53100000 0.78100000 1\n P P6 1 0.37300000 0.46900000 0.28100000 1\n P P7 1 0.87300000 0.03100000 0.71900000 1\n O O8 1 0.03800000 0.49800000 0.96500000 1\n O O9 1 0.53800000 0.00200000 0.03500000 1\n O O10 1 0.96200000 0.99800000 0.53500000 1\n O O11 1 0.46200000 0.50200000 0.46500000 1\n O O12 1 0.20000000 0.70700000 0.75400000 1\n O O13 1 0.70000000 0.79300000 0.24600000 1\n O O14 1 0.80000000 0.20700000 0.74600000 1\n O O15 1 0.30000000 0.29300000 0.25400000 1\n O O16 1 0.91200000 0.31800000 0.45700000 1\n O O17 1 0.41200000 0.18200000 0.54300000 1\n O O18 1 0.08800000 0.81800000 0.04300000 1\n O O19 1 0.58800000 0.68200000 0.95700000 1\n O O20 1 0.14000000 0.59600000 0.25400000 1\n O O21 1 0.64000000 0.90400000 0.74600000 1\n O O22 1 0.86000000 0.09600000 0.24600000 1\n O O23 1 0.36000000 0.40400000 0.75400000 1\n O O24 1 0.66500000 0.48300000 0.17900000 1\n O O25 1 0.16500000 0.01700000 0.82100000 1\n O O26 1 0.33500000 0.98300000 0.32100000 1\n O O27 1 0.83500000 0.51700000 0.67900000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 4, 4 ], "pseudopotential_md5": [ "b7c975bd6799af77a50e149053ff0ea6", "8f0c7b8a958a80a8fb54c5edbccaafb8", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.424662848494836, 0, 0 ], [ 0, 3.177493321390272, 0 ], [ 0, 0, 3.2340965678864055 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 0.11048303975871088 ], [ 0, 0.11048303975871088, 0 ] ], [ [ 0, 0, 0.11048303975871092 ], [ 0, 0, 0 ], [ 0.11048303975871092, 0, 0 ] ], [ [ 0, 0.11048303975871088, 0 ], [ 0.11048303975871092, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 30, "MP_id": "mp-5116", "formula": "K6Ge2O7", "crystal_system": "monoclinic", "point_group": "m", "space_group": "Pc", "space_group_number": 7, "input_params": { "structure": "# generated using pymatgen\ndata_K6Ge2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.54900000\n_cell_length_b 9.09400000\n_cell_length_c 11.08592380\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 124.35972911\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K6Ge2O7\n_chemical_formula_sum 'K12 Ge4 O14'\n_cell_volume 545.03497466\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.61560000 0.47420000 0.22480000 1\n K K1 1 0.40520000 0.96170000 0.27810000 1\n K K2 1 0.02920000 0.09690000 0.91560000 1\n K K3 1 0.02920000 0.90310000 0.41560000 1\n K K4 1 0.20360000 0.27170000 0.44730000 1\n K K5 1 0.20360000 0.72830000 0.94730000 1\n K K6 1 0.78580000 0.22240000 0.53540000 1\n K K7 1 0.78580000 0.77760000 0.03540000 1\n K K8 1 0.97780000 0.39880000 0.08040000 1\n K K9 1 0.97780000 0.60120000 0.58040000 1\n K K10 1 0.40520000 0.03830000 0.77810000 1\n K K11 1 0.61560000 0.52580000 0.72480000 1\n Ge Ge12 1 0.32080000 0.60990000 0.37100000 1\n Ge Ge13 1 0.67920000 0.11340000 0.12900000 1\n Ge Ge14 1 0.67920000 0.88660000 0.62900000 1\n Ge Ge15 1 0.32080000 0.39010000 0.87100000 1\n O O16 1 0.27600000 0.32400000 0.71100000 1\n O O17 1 0.50400000 0.45200000 0.42500000 1\n O O18 1 0.45100000 0.25000000 0.00500000 1\n O O19 1 0.45100000 0.75000000 0.50500000 1\n O O20 1 0.48300000 0.96700000 0.05200000 1\n O O21 1 0.48300000 0.03300000 0.55200000 1\n O O22 1 0.92300000 0.10300000 0.11100000 1\n O O23 1 0.92300000 0.89700000 0.61100000 1\n O O24 1 0.76800000 0.16300000 0.30200000 1\n O O25 1 0.76800000 0.83700000 0.80200000 1\n O O26 1 0.50400000 0.54800000 0.92500000 1\n O O27 1 0.04800000 0.57900000 0.35600000 1\n O O28 1 0.27600000 0.67600000 0.21100000 1\n O O29 1 0.04800000 0.42100000 0.85600000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 4, 4 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "c6b0962d933b720a5ffb128db228a418", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.71280091490324, 0, 0.008097879566070283 ], [ 0, 2.717018810417832, 0 ], [ 0.008097879566070665, 0, 2.7291240105982295 ] ], "dte": [ [ [ -0.16449835061560228, 0, -0.2971387637113255 ], [ 0, -0.33377095565222004, 0 ], [ -0.2971387637113255, 0, -0.16862610358436472 ] ], [ [ 0, -0.33377095565222004, 0 ], [ -0.33377095565222004, 0, -0.027621526338027915 ], [ 0, -0.02762152633802789, 0 ] ], [ [ -0.2971387637113254, 0, -0.16862610358436472 ], [ 0, -0.02762152633802789, 0 ], [ -0.16862610358436472, 0, 0.21405585082782197 ] ] ] } },{ "nsites": 28, "MP_id": "mp-1788", "formula": "As2O5", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_As2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62600000\n_cell_length_b 8.45000000\n_cell_length_c 8.64600000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As2O5\n_chemical_formula_sum 'As8 O20'\n_cell_volume 337.96954620\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.88400000 0.03260000 0.71640000 1\n As As1 1 0.38400000 0.46740000 0.28360000 1\n As As2 1 0.11600000 0.53260000 0.78360000 1\n As As3 1 0.61600000 0.96740000 0.21640000 1\n As As4 1 0.87840000 0.65250000 0.09850000 1\n As As5 1 0.37840000 0.84750000 0.90150000 1\n As As6 1 0.12160000 0.15250000 0.40150000 1\n As As7 1 0.62160000 0.34750000 0.59850000 1\n O O8 1 0.05000000 0.50610000 0.97430000 1\n O O9 1 0.55000000 0.99390000 0.02570000 1\n O O10 1 0.95000000 0.00610000 0.52570000 1\n O O11 1 0.45000000 0.49390000 0.47430000 1\n O O12 1 0.21120000 0.72570000 0.75100000 1\n O O13 1 0.71120000 0.77430000 0.24900000 1\n O O14 1 0.78880000 0.22570000 0.74900000 1\n O O15 1 0.28880000 0.27430000 0.25100000 1\n O O16 1 0.90490000 0.31660000 0.45970000 1\n O O17 1 0.40490000 0.18340000 0.54030000 1\n O O18 1 0.09510000 0.81660000 0.04030000 1\n O O19 1 0.59510000 0.68340000 0.95970000 1\n O O20 1 0.13290000 0.60610000 0.25470000 1\n O O21 1 0.63290000 0.89390000 0.74530000 1\n O O22 1 0.86710000 0.10610000 0.24530000 1\n O O23 1 0.36710000 0.39390000 0.75470000 1\n O O24 1 0.66290000 0.48450000 0.16760000 1\n O O25 1 0.16290000 0.01550000 0.83240000 1\n O O26 1 0.33710000 0.98450000 0.33240000 1\n O O27 1 0.83710000 0.51550000 0.66760000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 4, 4 ], "pseudopotential_md5": [ "b7c975bd6799af77a50e149053ff0ea6", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.657289224549005, 0, 0 ], [ 0, 3.4701564363792374, 0 ], [ 0, 0, 3.464931349931723 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 0.7723357206775072 ], [ 0, 0.7723357206775072, 0 ] ], [ [ 0, 0, 0.7723357206775073 ], [ 0, 0, 0 ], [ 0.7723357206775072, 0, 0 ] ], [ [ 0, 0.7723357206775072, 0 ], [ 0.7723357206775072, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 28, "MP_id": "mp-555434", "formula": "As2O5", "crystal_system": "tetragonal", "point_group": "422", "space_group": "P4_12_12", "space_group_number": 92, "input_params": { "structure": "# generated using pymatgen\ndata_As2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.57200000\n_cell_length_b 8.57200000\n_cell_length_c 4.63600000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As2O5\n_chemical_formula_sum 'As8 O20'\n_cell_volume 340.64949702\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.09800000 0.09800000 0.50000000 1\n As As1 1 0.71690000 0.71690000 0.50000000 1\n As As2 1 0.28310000 0.28310000 0.00000000 1\n As As3 1 0.78310000 0.21690000 0.75000000 1\n As As4 1 0.59800000 0.40200000 0.25000000 1\n As As5 1 0.90200000 0.90200000 0.00000000 1\n As As6 1 0.21690000 0.78310000 0.25000000 1\n As As7 1 0.40200000 0.59800000 0.75000000 1\n O O8 1 0.47500000 0.25350000 0.08560000 1\n O O9 1 0.52500000 0.74650000 0.58560000 1\n O O10 1 0.73990000 0.84430000 0.23230000 1\n O O11 1 0.05340000 0.94660000 0.75000000 1\n O O12 1 0.44660000 0.44660000 0.50000000 1\n O O13 1 0.15570000 0.26010000 0.26770000 1\n O O14 1 0.94660000 0.05340000 0.25000000 1\n O O15 1 0.24650000 0.97500000 0.33560000 1\n O O16 1 0.34430000 0.76010000 0.98230000 1\n O O17 1 0.65570000 0.23990000 0.48230000 1\n O O18 1 0.97500000 0.24650000 0.66440000 1\n O O19 1 0.55340000 0.55340000 0.00000000 1\n O O20 1 0.84430000 0.73990000 0.76770000 1\n O O21 1 0.76010000 0.34430000 0.01770000 1\n O O22 1 0.74650000 0.52500000 0.41440000 1\n O O23 1 0.26010000 0.15570000 0.73230000 1\n O O24 1 0.23990000 0.65570000 0.51770000 1\n O O25 1 0.75350000 0.02500000 0.83560000 1\n O O26 1 0.02500000 0.75350000 0.16440000 1\n O O27 1 0.25350000 0.47500000 0.91440000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 4, 4, 7 ], "pseudopotential_md5": [ "b7c975bd6799af77a50e149053ff0ea6", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.44893650403954, 0, 0 ], [ 0, 3.44893650403954, 0 ], [ 0, 0, 3.659070794581708 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -1.145256778972023e-11 ], [ 0, -1.1452567909355779e-11, 0 ] ], [ [ 0, 0, -1.145256778972023e-11 ], [ 0, 0, 0 ], [ -1.1452567909355779e-11, 0, 0 ] ], [ [ 0, -1.1452567789720225e-11, 0 ], [ -1.1452567789720225e-11, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 28, "MP_id": "mp-17250", "formula": "K3SbO3", "crystal_system": "cubic", "point_group": "23", "space_group": "P2_13", "space_group_number": 198, "input_params": { "structure": "# generated using pymatgen\ndata_K3SbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.35200000\n_cell_length_b 8.35200000\n_cell_length_c 8.35200000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K3SbO3\n_chemical_formula_sum 'K12 Sb4 O12'\n_cell_volume 582.60131021\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.02565000 0.02565000 0.02565000 1\n K K1 1 0.47435000 0.97435000 0.52565000 1\n K K2 1 0.52565000 0.47435000 0.97435000 1\n K K3 1 0.97435000 0.52565000 0.47435000 1\n K K4 1 0.21610000 0.71610000 0.78390000 1\n K K5 1 0.28390000 0.28390000 0.28390000 1\n K K6 1 0.21100000 0.28900000 0.71100000 1\n K K7 1 0.28900000 0.71100000 0.21100000 1\n K K8 1 0.71100000 0.21100000 0.28900000 1\n K K9 1 0.78900000 0.78900000 0.78900000 1\n K K10 1 0.71610000 0.78390000 0.21610000 1\n K K11 1 0.78390000 0.21610000 0.71610000 1\n Sb Sb12 1 0.48544000 0.01456000 0.98544000 1\n Sb Sb13 1 0.01456000 0.98544000 0.48544000 1\n Sb Sb14 1 0.98544000 0.48544000 0.01456000 1\n Sb Sb15 1 0.51456000 0.51456000 0.51456000 1\n O O16 1 0.49490000 0.78920000 0.93910000 1\n O O17 1 0.99490000 0.71080000 0.06090000 1\n O O18 1 0.50510000 0.28920000 0.56090000 1\n O O19 1 0.71080000 0.06090000 0.99490000 1\n O O20 1 0.78920000 0.93910000 0.49490000 1\n O O21 1 0.93910000 0.49490000 0.78920000 1\n O O22 1 0.28920000 0.56090000 0.50510000 1\n O O23 1 0.21080000 0.43910000 0.00510000 1\n O O24 1 0.43910000 0.00510000 0.21080000 1\n O O25 1 0.00510000 0.21080000 0.43910000 1\n O O26 1 0.56090000 0.50510000 0.28920000 1\n O O27 1 0.06090000 0.99490000 0.71080000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "f8f61f2b53a4efa1d1e5aa3360537152", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.0934142294775517, 0, 0 ], [ 0, 3.0934142294775517, 0 ], [ 0, 0, 3.0934142294775517 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 0.08421337702257174 ], [ 0, 0.08421337702257176, 0 ] ], [ [ 0, 0, 0.08421337702257174 ], [ 0, 0, 0 ], [ 0.08421337702257174, 0, 0 ] ], [ [ 0, 0.08421337702257176, 0 ], [ 0.08421337702257174, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 26, "MP_id": "mp-557027", "formula": "Rb2Be2Si2O7", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pnn2", "space_group_number": 34, "input_params": { "structure": "# generated using pymatgen\ndata_Rb2Be2Si2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.15000000\n_cell_length_b 8.32000000\n_cell_length_c 8.92000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2Be2Si2O7\n_chemical_formula_sum 'Rb4 Be4 Si4 O14'\n_cell_volume 382.20416000\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.50000000 0.00000000 0.44100000 1\n Rb Rb1 1 0.00000000 0.00000000 0.00000000 1\n Rb Rb2 1 0.00000000 0.50000000 0.94100000 1\n Rb Rb3 1 0.50000000 0.50000000 0.50000000 1\n Be Be4 1 0.50000000 0.24140000 0.81500000 1\n Be Be5 1 0.00000000 0.74140000 0.31500000 1\n Be Be6 1 0.00000000 0.25860000 0.31500000 1\n Be Be7 1 0.50000000 0.75860000 0.81500000 1\n Si Si8 1 0.98970000 0.80350000 0.64050000 1\n Si Si9 1 0.01030000 0.19650000 0.64050000 1\n Si Si10 1 0.51030000 0.30350000 0.14050000 1\n Si Si11 1 0.48970000 0.69650000 0.14050000 1\n O O12 1 0.26560000 0.75170000 0.69500000 1\n O O13 1 0.06970000 0.26310000 0.47960000 1\n O O14 1 0.28230000 0.75060000 0.26200000 1\n O O15 1 0.71770000 0.24940000 0.26200000 1\n O O16 1 0.73440000 0.24830000 0.69500000 1\n O O17 1 0.00000000 0.00000000 0.62560000 1\n O O18 1 0.78230000 0.74940000 0.76200000 1\n O O19 1 0.93030000 0.73690000 0.47960000 1\n O O20 1 0.50000000 0.50000000 0.12560000 1\n O O21 1 0.56970000 0.23690000 0.97960000 1\n O O22 1 0.23440000 0.25170000 0.19500000 1\n O O23 1 0.21770000 0.25060000 0.76200000 1\n O O24 1 0.43030000 0.76310000 0.97960000 1\n O O25 1 0.76560000 0.74830000 0.19500000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 4, 4 ], "pseudopotential_md5": [ "a21faa11481294a715e109d32908b245", "71eb38186aae5de00092c739eca2551f", "c43b6e679740ef26375b1564b7e28ec5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.5095025376612194, 0, 0 ], [ 0, 2.4591152410868435, 0 ], [ 0, 0, 2.515116006284632 ] ], "dte": [ [ [ 0, 0, 0.03793123541575691 ], [ 0, 0, 0 ], [ 0.03793123541575691, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, -0.23055172225007797 ], [ 0, -0.23055172225007797, 0 ] ], [ [ 0.03793123541575691, 0, 0 ], [ 0, -0.23055172225007797, 0 ], [ 0, 0, 0.026933560124232956 ] ] ] } },{ "nsites": 30, "MP_id": "mp-556797", "formula": "K2Si3SnO9", "crystal_system": "trigonal", "point_group": "3", "space_group": "R3", "space_group_number": 146, "input_params": { "structure": "# generated using pymatgen\ndata_K2Si3SnO9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.66500724\n_cell_length_b 7.66500724\n_cell_length_c 7.66500724\n_cell_angle_alpha 83.00922241\n_cell_angle_beta 83.00922241\n_cell_angle_gamma 83.00922241\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2Si3SnO9\n_chemical_formula_sum 'K4 Si6 Sn2 O18'\n_cell_volume 441.04675585\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.00860000 0.23110000 0.78110000 1\n K K1 1 0.52356700 0.52356700 0.52356700 1\n K K2 1 0.78110000 0.00860000 0.23110000 1\n K K3 1 0.23110000 0.78110000 0.00860000 1\n Si Si4 1 0.45270000 0.98110000 0.55630000 1\n Si Si5 1 0.55630000 0.45270000 0.98110000 1\n Si Si6 1 0.48460000 0.10950000 0.89590000 1\n Si Si7 1 0.10950000 0.89590000 0.48460000 1\n Si Si8 1 0.98110000 0.55630000 0.45270000 1\n Si Si9 1 0.89590000 0.48460000 0.10950000 1\n Sn Sn10 1 0.25503300 0.25503300 0.25503300 1\n Sn Sn11 1 0.77380000 0.77380000 0.77380000 1\n O O12 1 0.89760000 0.67260000 0.99060000 1\n O O13 1 0.55910000 0.64010000 0.85910000 1\n O O14 1 0.08210000 0.36210000 0.07610000 1\n O O15 1 0.14200000 0.40200000 0.46000000 1\n O O16 1 0.52260000 0.31460000 0.84360000 1\n O O17 1 0.85910000 0.55910000 0.64010000 1\n O O18 1 0.99060000 0.89760000 0.67260000 1\n O O19 1 0.07610000 0.08210000 0.36210000 1\n O O20 1 0.36210000 0.07610000 0.08210000 1\n O O21 1 0.67260000 0.99060000 0.89760000 1\n O O22 1 0.75440000 0.38240000 0.03640000 1\n O O23 1 0.40200000 0.46000000 0.14200000 1\n O O24 1 0.64010000 0.85910000 0.55910000 1\n O O25 1 0.03640000 0.75440000 0.38240000 1\n O O26 1 0.46000000 0.14200000 0.40200000 1\n O O27 1 0.31460000 0.84360000 0.52260000 1\n O O28 1 0.84360000 0.52260000 0.31460000 1\n O O29 1 0.38240000 0.03640000 0.75440000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "6a67bb186574a0a5520a65058db4c223", "c43b6e679740ef26375b1564b7e28ec5", "f84a115f23f9b72bbf9f1e82f94244d9" ] }, "dte_output": { "eps_inf": [ [ 2.6536092144375183, 0, 0 ], [ 0, 2.653609214443467, 5.684848322942791e-12 ], [ 0, 5.68472832361145e-12, 2.590355474299727 ] ], "dte": [ [ [ 0.3683960601866201, -0.20147931761670787, 0.3548843153651708 ], [ -0.2014793176167079, -0.3683960601879452, 6.563294012851748e-17 ], [ 0.35488431536517084, -2.1877646709505825e-17, -4.375529341901165e-17 ] ], [ [ -0.20147931761670793, -0.3683960601879452, 3.859274024469686e-17 ], [ -0.3683960601879453, 0.20147931762250684, 0.3548843153664474 ], [ -1.4133816948033637e-17, 0.3548843153664474, -2.6930507993533287e-12 ] ], [ [ 0.3548843153651708, 0, -3.2469853070531924e-17 ], [ 0, 0.3548843153664473, -2.6930945546467477e-12 ], [ 1.1433771973431536e-16, -2.693138309940167e-12, -0.7534136376615125 ] ] ] } },{ "nsites": 28, "MP_id": "mp-9113", "formula": "CsBeAsO4", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pna2_1", "space_group_number": 33, "input_params": { "structure": "# generated using pymatgen\ndata_CsBeAsO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.34200000\n_cell_length_b 8.82100000\n_cell_length_c 5.16600000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsBeAsO4\n_chemical_formula_sum 'Cs4 Be4 As4 O16'\n_cell_volume 425.70826981\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.49389000 0.31900000 0.50000000 1\n Cs Cs1 1 0.50611000 0.68100000 0.00000000 1\n Cs Cs2 1 0.99389000 0.18100000 0.50000000 1\n Cs Cs3 1 0.00611000 0.81900000 0.00000000 1\n Be Be4 1 0.32800000 0.09500000 0.00300000 1\n Be Be5 1 0.17200000 0.59500000 0.50300000 1\n Be Be6 1 0.82800000 0.40500000 0.00300000 1\n Be Be7 1 0.67200000 0.90500000 0.50300000 1\n As As8 1 0.32520000 0.91500000 0.50700000 1\n As As9 1 0.67480000 0.08500000 0.00700000 1\n As As10 1 0.82520000 0.58500000 0.50700000 1\n As As11 1 0.17480000 0.41500000 0.00700000 1\n O O12 1 0.50100000 0.12300000 0.01400000 1\n O O13 1 0.99900000 0.62300000 0.51400000 1\n O O14 1 0.00100000 0.37700000 0.01400000 1\n O O15 1 0.49900000 0.87700000 0.51400000 1\n O O16 1 0.22600000 0.46400000 0.69300000 1\n O O17 1 0.77400000 0.53600000 0.19300000 1\n O O18 1 0.72600000 0.03600000 0.69300000 1\n O O19 1 0.27400000 0.96400000 0.19300000 1\n O O20 1 0.23800000 0.75900000 0.58300000 1\n O O21 1 0.76200000 0.24100000 0.08300000 1\n O O22 1 0.73800000 0.74100000 0.58300000 1\n O O23 1 0.26200000 0.25900000 0.08300000 1\n O O24 1 0.77600000 0.44900000 0.70600000 1\n O O25 1 0.22400000 0.55100000 0.20600000 1\n O O26 1 0.27600000 0.05100000 0.70600000 1\n O O27 1 0.72400000 0.94900000 0.20600000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 4, 4, 7 ], "pseudopotential_md5": [ "b11fa3629c17689e64a0be5b0bb44663", "71eb38186aae5de00092c739eca2551f", "b7c975bd6799af77a50e149053ff0ea6", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.920534233119324, 0, 0 ], [ 0, 2.869960605786898, 0 ], [ 0, 0, 2.9397733440032408 ] ], "dte": [ [ [ 0, 0, 0.3636851793155541 ], [ 0, 0, 0 ], [ 0.3636851793155541, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 1.7168791457586086 ], [ 0, 1.7168791457586086, 0 ] ], [ [ 0.3636851793155543, 0, 0 ], [ 0, 1.7168791457586086, 0 ], [ 0, 0, -2.20230964796668 ] ] ] } },{ "nsites": 28, "MP_id": "mp-18502", "formula": "BaSi3SnO9", "crystal_system": "hexagonal", "point_group": "-6m2", "space_group": "P-6c2", "space_group_number": 188, "input_params": { "structure": "# generated using pymatgen\ndata_BaSi3SnO9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.72800000\n_cell_length_b 6.72800000\n_cell_length_c 9.83800000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSi3SnO9\n_chemical_formula_sum 'Ba2 Si6 Sn2 O18'\n_cell_volume 385.66427916\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.33333333 0.66666667 0.50000000 1\n Ba Ba1 1 0.33333333 0.66666667 0.00000000 1\n Si Si2 1 0.73666667 0.11833333 0.75000000 1\n Si Si3 1 0.88166667 0.61833334 0.75000000 1\n Si Si4 1 0.38166666 0.26333333 0.75000000 1\n Si Si5 1 0.38166666 0.11833333 0.25000000 1\n Si Si6 1 0.88166667 0.26333333 0.25000000 1\n Si Si7 1 0.73666667 0.61833334 0.25000000 1\n Sn Sn8 1 0.00000000 0.00000000 0.50000000 1\n Sn Sn9 1 0.00000000 0.00000000 0.00000000 1\n O O10 1 0.24266667 0.24633333 0.60900000 1\n O O11 1 0.75366667 0.75733333 0.39100000 1\n O O12 1 0.75366667 0.99633334 0.60900000 1\n O O13 1 0.00366666 0.75733333 0.60900000 1\n O O14 1 0.75366667 0.99633334 0.89100000 1\n O O15 1 0.00366666 0.75733333 0.89100000 1\n O O16 1 0.24266667 0.24633333 0.89100000 1\n O O17 1 0.00366666 0.24633333 0.10900000 1\n O O18 1 0.24266667 0.99633334 0.10900000 1\n O O19 1 0.24266667 0.99633334 0.39100000 1\n O O20 1 0.91666667 0.52433333 0.25000000 1\n O O21 1 0.60766666 0.08333333 0.25000000 1\n O O22 1 0.47566667 0.39233334 0.25000000 1\n O O23 1 0.47566667 0.08333333 0.75000000 1\n O O24 1 0.60766666 0.52433333 0.75000000 1\n O O25 1 0.91666667 0.39233334 0.75000000 1\n O O26 1 0.75366667 0.75733333 0.10900000 1\n O O27 1 0.00366666 0.24633333 0.39100000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 4 ], "pseudopotential_md5": [ "a2f3b9aee48643a5d01b61fb839f4a0c", "c43b6e679740ef26375b1564b7e28ec5", "f84a115f23f9b72bbf9f1e82f94244d9", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.9108115459765953, 0, 3.892098165091672e-30 ], [ 0, 2.9108115459912534, 6.741311770010233e-30 ], [ -3.8920981650916734e-30, 6.741311770010235e-30, 2.864963389843674 ] ], "dte": [ [ [ -4.390990406920516e-9, 0.6662787255705634, 0 ], [ 0.6662787255705634, -1.4636633688961519e-9, 0 ], [ 0, 0, -1.9328159202619362e-9 ] ], [ [ 0.6662787255705634, -1.4636634219920435e-9, 0 ], [ -1.4636634553870164e-9, -0.6662787221954892, 0 ], [ 0, 0, 1.1159117918615034e-9 ] ], [ [ 0, 0, -1.9328159202619362e-9 ], [ 0, 0, 1.1159117918615026e-9 ], [ -1.9328159202619366e-9, 1.1159117918615026e-9, 0 ] ] ] } },{ "nsites": 28, "MP_id": "mp-562613", "formula": "P2O5", "crystal_system": "trigonal", "point_group": "3m", "space_group": "R3c", "space_group_number": 161, "input_params": { "structure": "# generated using pymatgen\ndata_P2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.46109776\n_cell_length_b 7.46109776\n_cell_length_c 7.46109776\n_cell_angle_alpha 87.33646928\n_cell_angle_beta 87.33646928\n_cell_angle_gamma 87.33646928\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P2O5\n_chemical_formula_sum 'P8 O20'\n_cell_volume 414.03845111\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O0 1 0.27600000 0.43650000 0.55200000 1\n O O1 1 0.55770000 0.43900000 0.71570000 1\n O O2 1 0.21570000 0.93900000 0.05770000 1\n O O3 1 0.77600000 0.05200000 0.93650000 1\n O O4 1 0.26390000 0.26390000 0.26390000 1\n O O5 1 0.77410000 0.34710000 0.10110000 1\n O O6 1 0.93650000 0.77600000 0.05200000 1\n O O7 1 0.10110000 0.77410000 0.34710000 1\n O O8 1 0.71570000 0.55770000 0.43900000 1\n O O9 1 0.55200000 0.27600000 0.43650000 1\n O O10 1 0.34710000 0.10110000 0.77410000 1\n O O11 1 0.43900000 0.71570000 0.55770000 1\n O O12 1 0.27410000 0.60110000 0.84710000 1\n O O13 1 0.76390000 0.76390000 0.76390000 1\n O O14 1 0.05200000 0.93650000 0.77600000 1\n O O15 1 0.93900000 0.05770000 0.21570000 1\n O O16 1 0.60110000 0.84710000 0.27410000 1\n O O17 1 0.84710000 0.27410000 0.60110000 1\n O O18 1 0.05770000 0.21570000 0.93900000 1\n O O19 1 0.43650000 0.55200000 0.27600000 1\n P P20 1 0.87550000 0.18750000 0.05370000 1\n P P21 1 0.37550000 0.55370000 0.68750000 1\n P P22 1 0.37000000 0.37000000 0.37000000 1\n P P23 1 0.68750000 0.37550000 0.55370000 1\n P P24 1 0.87000000 0.87000000 0.87000000 1\n P P25 1 0.05370000 0.87550000 0.18750000 1\n P P26 1 0.18750000 0.05370000 0.87550000 1\n P P27 1 0.55370000 0.68750000 0.37550000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "6a67bb186574a0a5520a65058db4c223", "8f0c7b8a958a80a8fb54c5edbccaafb8" ] }, "dte_output": { "eps_inf": [ [ 2.2001851060034205, 0, 0 ], [ 0, 2.200185106010176, 4.746425474877469e-12 ], [ 0, 4.746536497179932e-12, 2.211725280711145 ] ], "dte": [ [ [ 0, -0.05166422705578529, 0.1916716088685282 ], [ -0.05166422705578527, 0, 0 ], [ 0.1916716088685282, 0, 0 ] ], [ [ -0.05166422705578529, 0, 0 ], [ 0, 0.05166422705907911, 0.19167160886960694 ], [ 0, 0.19167160886960694, -1.67470307375029e-12 ] ], [ [ 0.1916716088685282, 0, 0 ], [ 0, 0.19167160886960688, -1.67470307375029e-12 ], [ 0, -1.6746448118601915e-12, -0.4275585011649581 ] ] ] } },{ "nsites": 24, "MP_id": "mp-556378", "formula": "BiSeClO3", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_BiSeClO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.35300000\n_cell_length_b 7.97800000\n_cell_length_c 8.65100000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiSeClO3\n_chemical_formula_sum 'Bi4 Se4 Cl4 O12'\n_cell_volume 438.46930833\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.95920000 0.80949000 0.82915000 1\n Bi Bi1 1 0.45920000 0.69051000 0.17085000 1\n Bi Bi2 1 0.54080000 0.19051000 0.32915000 1\n Bi Bi3 1 0.04080000 0.30949000 0.67085000 1\n Se Se4 1 0.85720000 0.90270000 0.44730000 1\n Se Se5 1 0.35720000 0.59730000 0.55270000 1\n Se Se6 1 0.14280000 0.40270000 0.05270000 1\n Se Se7 1 0.64280000 0.09730000 0.94730000 1\n Cl Cl8 1 0.76230000 0.47690000 0.35140000 1\n Cl Cl9 1 0.23770000 0.97690000 0.14860000 1\n Cl Cl10 1 0.73770000 0.52310000 0.85140000 1\n Cl Cl11 1 0.26230000 0.02310000 0.64860000 1\n O O12 1 0.13120000 0.61280000 0.65080000 1\n O O13 1 0.15390000 0.62110000 0.04240000 1\n O O14 1 0.27170000 0.65440000 0.37310000 1\n O O15 1 0.63120000 0.88720000 0.34920000 1\n O O16 1 0.77170000 0.84560000 0.62690000 1\n O O17 1 0.34610000 0.37890000 0.54240000 1\n O O18 1 0.72830000 0.15440000 0.12690000 1\n O O19 1 0.84610000 0.12110000 0.45760000 1\n O O20 1 0.65390000 0.87890000 0.95760000 1\n O O21 1 0.86880000 0.11280000 0.84920000 1\n O O22 1 0.36880000 0.38720000 0.15080000 1\n O O23 1 0.22830000 0.34560000 0.87310000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 5, 4 ], "pseudopotential_md5": [ "5205ca6ceb0b9f71438cc255d5469edc", "fa0729850e676065240795e36d739da6", "4639aca3c71f2d7b4f16ff36478bfd25", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.041039168903059, 0, 0 ], [ 0, 4.89895730060922, 0 ], [ 0, 0, 4.54398106401274 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -2.708855861697137 ], [ 0, -2.708855861697137, 0 ] ], [ [ 0, 0, -2.708855861697137 ], [ 0, 0, 0 ], [ -2.708855861697137, 0, 0 ] ], [ [ 0, -2.708855861697137, 0 ], [ -2.708855861697136, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 24, "MP_id": "mp-8059", "formula": "SiO2", "crystal_system": "cubic", "point_group": "23", "space_group": "P2_13", "space_group_number": 198, "input_params": { "structure": "# generated using pymatgen\ndata_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.13000000\n_cell_length_b 7.13000000\n_cell_length_c 7.13000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si8 O16'\n_cell_volume 362.46709700\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.98160000 0.51840000 0.48160000 1\n Si Si1 1 0.51840000 0.48160000 0.98160000 1\n Si Si2 1 0.48160000 0.98160000 0.51840000 1\n Si Si3 1 0.01840000 0.01840000 0.01840000 1\n Si Si4 1 0.72420000 0.77580000 0.22420000 1\n Si Si5 1 0.77580000 0.22420000 0.72420000 1\n Si Si6 1 0.22420000 0.72420000 0.77580000 1\n Si Si7 1 0.27580000 0.27580000 0.27580000 1\n O O8 1 0.86090000 0.34480000 0.55570000 1\n O O9 1 0.36090000 0.15520000 0.44430000 1\n O O10 1 0.13910000 0.84480000 0.94430000 1\n O O11 1 0.15520000 0.44430000 0.36090000 1\n O O12 1 0.94430000 0.13910000 0.84480000 1\n O O13 1 0.44430000 0.36090000 0.15520000 1\n O O14 1 0.34480000 0.55570000 0.86090000 1\n O O15 1 0.55570000 0.86090000 0.34480000 1\n O O16 1 0.14700000 0.14700000 0.14700000 1\n O O17 1 0.35300000 0.85300000 0.64700000 1\n O O18 1 0.64700000 0.35300000 0.85300000 1\n O O19 1 0.85300000 0.64700000 0.35300000 1\n O O20 1 0.63910000 0.65520000 0.05570000 1\n O O21 1 0.05570000 0.63910000 0.65520000 1\n O O22 1 0.65520000 0.05570000 0.63910000 1\n O O23 1 0.84480000 0.94430000 0.13910000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "c43b6e679740ef26375b1564b7e28ec5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.173486834166167, 0, 0 ], [ 0, 2.173486834166167, 0 ], [ 0, 0, 2.173486834166167 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -0.03679765850511921 ], [ 0, -0.03679765850511921, 0 ] ], [ [ 0, 0, -0.03679765850511921 ], [ 0, 0, 0 ], [ -0.03679765850511921, 0, 0 ] ], [ [ 0, -0.03679765850511921, 0 ], [ -0.03679765850511921, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 23, "MP_id": "mp-9392", "formula": "Sr4Al6TeO12", "crystal_system": "cubic", "point_group": "-43m", "space_group": "I-43m", "space_group_number": 217, "input_params": { "structure": "# generated using pymatgen\ndata_Sr4Al6TeO12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.11849453\n_cell_length_b 8.11849453\n_cell_length_c 8.11849453\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr4Al6TeO12\n_chemical_formula_sum 'Sr4 Al6 Te1 O12'\n_cell_volume 411.91216263\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.75000000 0.25000000 0.50000000 1\n Al Al1 1 0.25000000 0.75000000 0.50000000 1\n Al Al2 1 0.50000000 0.25000000 0.75000000 1\n Al Al3 1 0.50000000 0.75000000 0.25000000 1\n Al Al4 1 0.75000000 0.50000000 0.25000000 1\n Al Al5 1 0.25000000 0.50000000 0.75000000 1\n O O6 1 0.30991000 0.00000000 0.62245000 1\n O O7 1 0.68746000 0.37755000 0.37755000 1\n O O8 1 0.62245000 0.00000000 0.30991000 1\n O O9 1 0.62245000 0.30991000 0.00000000 1\n O O10 1 0.69009000 0.69009000 0.31254000 1\n O O11 1 0.69009000 0.31254000 0.69009000 1\n O O12 1 0.31254000 0.69009000 0.69009000 1\n O O13 1 0.00000000 0.62245000 0.30991000 1\n O O14 1 0.00000000 0.30991000 0.62245000 1\n O O15 1 0.37755000 0.37755000 0.68746000 1\n O O16 1 0.30991000 0.62245000 0.00000000 1\n O O17 1 0.37755000 0.68746000 0.37755000 1\n Sr Sr18 1 0.58670000 0.58670000 0.58670000 1\n Sr Sr19 1 0.00000000 0.41330000 0.00000000 1\n Sr Sr20 1 0.41330000 0.00000000 0.00000000 1\n Sr Sr21 1 0.00000000 0.00000000 0.41330000 1\n Te Te22 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 44, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 3, 3, 3 ], "pseudopotential_md5": [ "78862c5e78a128cf554d81281cb3e435", "6a67bb186574a0a5520a65058db4c223", "9260f71663173a4ca5a763931b7ca0c9", "9bb5366eae1a3c4e0525d0dc9941a6c5" ] }, "dte_output": { "eps_inf": [ [ 3.1264851066654904, 0, 0 ], [ 0, 3.126485106665491, 0 ], [ 0, 0, 3.126485106665491 ] ], "dte": [ [ [ 4.8692714228900784e-11, -1.623093955770133e-11, 1.623093955770133e-11 ], [ -1.623093955770133e-11, -1.6230728621123636e-11, -1.8772475751621969 ], [ 1.623093955770133e-11, -1.8772475751621969, -1.6230728621123636e-11 ] ], [ [ -1.623086071250611e-11, -1.623093955770133e-11, -1.8772475751621975 ], [ -1.623093955770133e-11, 4.869245004613585e-11, 1.623086071250611e-11 ], [ -1.8772475751621975, 1.623086071250611e-11, -1.6230728621123636e-11 ] ], [ [ 1.623086071250611e-11, -1.8772475751621975, -1.623093955770133e-11 ], [ -1.8772475751621975, 1.6230728621123636e-11, -1.623086071250611e-11 ], [ -1.623093955770133e-11, -1.623086071250611e-11, -4.869245004613585e-11 ] ] ] } },{ "nsites": 28, "MP_id": "mp-540635", "formula": "BaSn(GeO3)3", "crystal_system": "hexagonal", "point_group": "-6m2", "space_group": "P-6c2", "space_group_number": 188, "input_params": { "structure": "# generated using pymatgen\ndata_BaSn(GeO3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.89399994\n_cell_length_b 6.89399994\n_cell_length_c 10.23300000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSn(GeO3)3\n_chemical_formula_sum 'Ba2 Sn2 Ge6 O18'\n_cell_volume 421.18816235\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.66666667 0.33333333 0.00000000 1\n Ba Ba1 1 0.66666667 0.33333333 0.50000000 1\n Sn Sn2 1 0.33333333 0.66666667 0.00000000 1\n Sn Sn3 1 0.33333333 0.66666667 0.50000000 1\n Ge Ge4 1 0.07199967 0.29500033 0.25000000 1\n Ge Ge5 1 0.22300067 0.92800033 0.25000000 1\n Ge Ge6 1 0.70499967 0.77699933 0.25000000 1\n Ge Ge7 1 0.70499967 0.92800033 0.75000000 1\n Ge Ge8 1 0.22300067 0.29500033 0.75000000 1\n Ge Ge9 1 0.07199967 0.77699933 0.75000000 1\n O O10 1 0.25799967 0.19700033 0.25000000 1\n O O11 1 0.93900067 0.74200033 0.25000000 1\n O O12 1 0.80299967 0.06099933 0.25000000 1\n O O13 1 0.80299967 0.74200033 0.75000000 1\n O O14 1 0.93900067 0.19700033 0.75000000 1\n O O15 1 0.25799967 0.06099933 0.75000000 1\n O O16 1 0.08999967 0.43900033 0.10900000 1\n O O17 1 0.34900067 0.91000033 0.39100000 1\n O O18 1 0.56099967 0.65099933 0.39100000 1\n O O19 1 0.56099967 0.65099933 0.10900000 1\n O O20 1 0.34900067 0.91000033 0.10900000 1\n O O21 1 0.56099967 0.91000033 0.89100000 1\n O O22 1 0.34900067 0.43900033 0.89100000 1\n O O23 1 0.08999967 0.65099933 0.89100000 1\n O O24 1 0.34900067 0.43900033 0.60900000 1\n O O25 1 0.08999967 0.65099933 0.60900000 1\n O O26 1 0.08999967 0.43900033 0.39100000 1\n O O27 1 0.56099967 0.91000033 0.60900000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 4 ], "pseudopotential_md5": [ "a2f3b9aee48643a5d01b61fb839f4a0c", "f84a115f23f9b72bbf9f1e82f94244d9", "c6b0962d933b720a5ffb128db228a418", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.1601106352275274, -9.573142269391151e-12, 0 ], [ -9.573009052132875e-12, 3.1601106352376704, 0 ], [ 0, 0, 3.161556985674825 ] ], "dte": [ [ [ 7.434141315309632e-9, 0.5301523695059747, 0 ], [ 0.5301523695059747, 2.482746047800347e-9, 0 ], [ 0, 0, 3.3681166095499556e-9 ] ], [ [ 0.5301523695059749, 2.482746065142822e-9, 0 ], [ 2.48274608668346e-9, -0.5301523752366948, 0 ], [ 0, 0, -1.944583031185307e-9 ] ], [ [ 0, 0, 3.3681166095499556e-9 ], [ 0, 0, -1.9445830311853064e-9 ], [ 3.3681166095499548e-9, -1.9445830311853064e-9, 0 ] ] ] } },{ "nsites": 28, "MP_id": "mp-29525", "formula": "Rb3BiO3", "crystal_system": "cubic", "point_group": "23", "space_group": "P2_13", "space_group_number": 198, "input_params": { "structure": "# generated using pymatgen\ndata_Rb3BiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.75480000\n_cell_length_b 8.75480000\n_cell_length_c 8.75480000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb3BiO3\n_chemical_formula_sum 'Rb12 Bi4 O12'\n_cell_volume 671.02497991\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.28605000 0.28605000 0.28605000 1\n Rb Rb1 1 0.21395000 0.71395000 0.78605000 1\n Rb Rb2 1 0.78605000 0.21395000 0.71395000 1\n Rb Rb3 1 0.71395000 0.78605000 0.21395000 1\n Rb Rb4 1 0.70888000 0.20888000 0.29112000 1\n Rb Rb5 1 0.79112000 0.79112000 0.79112000 1\n Rb Rb6 1 0.97263000 0.52737000 0.47263000 1\n Rb Rb7 1 0.52737000 0.47263000 0.97263000 1\n Rb Rb8 1 0.47263000 0.97263000 0.52737000 1\n Rb Rb9 1 0.02737000 0.02737000 0.02737000 1\n Rb Rb10 1 0.20888000 0.29112000 0.70888000 1\n Rb Rb11 1 0.29112000 0.70888000 0.20888000 1\n Bi Bi12 1 0.48283000 0.01717000 0.98283000 1\n Bi Bi13 1 0.01717000 0.98283000 0.48283000 1\n Bi Bi14 1 0.98283000 0.48283000 0.01717000 1\n Bi Bi15 1 0.51717000 0.51717000 0.51717000 1\n O O16 1 0.43710000 0.00360000 0.21230000 1\n O O17 1 0.93710000 0.49640000 0.78770000 1\n O O18 1 0.56290000 0.50360000 0.28770000 1\n O O19 1 0.49640000 0.78770000 0.93710000 1\n O O20 1 0.00360000 0.21230000 0.43710000 1\n O O21 1 0.21230000 0.43710000 0.00360000 1\n O O22 1 0.50360000 0.28770000 0.56290000 1\n O O23 1 0.99640000 0.71230000 0.06290000 1\n O O24 1 0.71230000 0.06290000 0.99640000 1\n O O25 1 0.06290000 0.99640000 0.71230000 1\n O O26 1 0.28770000 0.56290000 0.50360000 1\n O O27 1 0.78770000 0.93710000 0.49640000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "a21faa11481294a715e109d32908b245", "5205ca6ceb0b9f71438cc255d5469edc", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.3324428998526656, 0, 0 ], [ 0, 3.3324428998526656, 0 ], [ 0, 0, 3.3324428998526656 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -0.058675889792144886 ], [ 0, -0.058675889792144886, 0 ] ], [ [ 0, 0, -0.058675889792144886 ], [ 0, 0, 0 ], [ -0.058675889792144886, 0, 0 ] ], [ [ 0, -0.058675889792144886, 0 ], [ -0.058675889792144886, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 28, "MP_id": "mp-562072", "formula": "Cs3SbO3", "crystal_system": "cubic", "point_group": "23", "space_group": "P2_13", "space_group_number": 198, "input_params": { "structure": "# generated using pymatgen\ndata_Cs3SbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.13690000\n_cell_length_b 9.13690000\n_cell_length_c 9.13690000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs3SbO3\n_chemical_formula_sum 'Cs12 Sb4 O12'\n_cell_volume 762.77528920\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.27732000 0.72268000 0.22268000 1\n Cs Cs1 1 0.48145000 0.98145000 0.51855000 1\n Cs Cs2 1 0.22268000 0.27732000 0.72268000 1\n Cs Cs3 1 0.01855000 0.01855000 0.01855000 1\n Cs Cs4 1 0.77318000 0.22682000 0.72682000 1\n Cs Cs5 1 0.72682000 0.77318000 0.22682000 1\n Cs Cs6 1 0.51855000 0.48145000 0.98145000 1\n Cs Cs7 1 0.98145000 0.51855000 0.48145000 1\n Cs Cs8 1 0.22682000 0.72682000 0.77318000 1\n Cs Cs9 1 0.72268000 0.22268000 0.27732000 1\n Cs Cs10 1 0.77732000 0.77732000 0.77732000 1\n Cs Cs11 1 0.27318000 0.27318000 0.27318000 1\n Sb Sb12 1 0.50362000 0.50362000 0.50362000 1\n Sb Sb13 1 0.99638000 0.49638000 0.00362000 1\n Sb Sb14 1 0.49638000 0.00362000 0.99638000 1\n Sb Sb15 1 0.00362000 0.99638000 0.49638000 1\n O O16 1 0.45920000 0.00550000 0.20410000 1\n O O17 1 0.70410000 0.04080000 0.99450000 1\n O O18 1 0.00550000 0.20410000 0.45920000 1\n O O19 1 0.95920000 0.49450000 0.79590000 1\n O O20 1 0.04080000 0.99450000 0.70410000 1\n O O21 1 0.49450000 0.79590000 0.95920000 1\n O O22 1 0.79590000 0.95920000 0.49450000 1\n O O23 1 0.20410000 0.45920000 0.00550000 1\n O O24 1 0.99450000 0.70410000 0.04080000 1\n O O25 1 0.54080000 0.50550000 0.29590000 1\n O O26 1 0.29590000 0.54080000 0.50550000 1\n O O27 1 0.50550000 0.29590000 0.54080000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "b11fa3629c17689e64a0be5b0bb44663", "f8f61f2b53a4efa1d1e5aa3360537152", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.476616640891258, 0, 0 ], [ 0, 3.476616640891258, 0 ], [ 0, 0, 3.476616640891258 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -0.2891215461509976 ], [ 0, -0.2891215461509976, 0 ] ], [ [ 0, 0, -0.2891215461509976 ], [ 0, 0, 0 ], [ -0.2891215461509976, 0, 0 ] ], [ [ 0, -0.2891215461509976, 0 ], [ -0.2891215461509976, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 28, "MP_id": "mp-11625", "formula": "KCa(PO3)3", "crystal_system": "hexagonal", "point_group": "-6m2", "space_group": "P-6c2", "space_group_number": 188, "input_params": { "structure": "# generated using pymatgen\ndata_KCa(PO3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.80900000\n_cell_length_b 6.80900000\n_cell_length_c 10.37600000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCa(PO3)3\n_chemical_formula_sum 'K2 Ca2 P6 O18'\n_cell_volume 416.60767151\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.33333333 0.66666667 0.50000000 1\n K K1 1 0.33333333 0.66666667 0.00000000 1\n Ca Ca2 1 0.00000000 0.00000000 0.50000000 1\n Ca Ca3 1 0.00000000 0.00000000 0.00000000 1\n P P4 1 0.39887666 0.10366334 0.25000000 1\n P P5 1 0.89633666 0.29521333 0.25000000 1\n P P6 1 0.70478667 0.60112334 0.25000000 1\n P P7 1 0.70478667 0.10366334 0.75000000 1\n P P8 1 0.89633666 0.60112334 0.75000000 1\n P P9 1 0.39887666 0.29521333 0.75000000 1\n O O10 1 0.71806666 0.71923334 0.37205000 1\n O O11 1 0.28076666 0.28193334 0.62795000 1\n O O12 1 0.28076666 0.99883333 0.37205000 1\n O O13 1 0.00116667 0.28193334 0.37205000 1\n O O14 1 0.28076666 0.99883333 0.12795000 1\n O O15 1 0.00116667 0.28193334 0.12795000 1\n O O16 1 0.71806666 0.71923334 0.12795000 1\n O O17 1 0.00116667 0.71923334 0.87205000 1\n O O18 1 0.71806666 0.99883333 0.87205000 1\n O O19 1 0.71806666 0.99883333 0.62795000 1\n O O20 1 0.47206666 0.10673334 0.75000000 1\n O O21 1 0.63466667 0.52793334 0.75000000 1\n O O22 1 0.89326666 0.36533333 0.75000000 1\n O O23 1 0.89326666 0.52793334 0.25000000 1\n O O24 1 0.63466667 0.10673334 0.25000000 1\n O O25 1 0.47206666 0.36533333 0.25000000 1\n O O26 1 0.28076666 0.28193334 0.87205000 1\n O O27 1 0.00116667 0.71923334 0.62795000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 4 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "50b0346df8142885c905516f5c91f0f7", "8f0c7b8a958a80a8fb54c5edbccaafb8", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.384390247059135, 6.212025073500708e-12, 9.614494223795158e-31 ], [ 6.212141911987601e-12, 2.3843902470509817, 1.6652792484512248e-30 ], [ -9.614494223645714e-31, 1.665279248451225e-30, 2.3819430438462796 ] ], "dte": [ [ [ -2.5068128312862315e-9, 0.05925972097175609, 0 ], [ 0.05925972097175609, -8.361360699125344e-10, 0 ], [ 0, 0, -9.360050498591756e-10 ] ], [ [ 0.05925972097175609, -8.361360843806232e-10, 0 ], [ -8.361360817770775e-10, -0.059259719041047605, 0 ], [ 0, 0, 5.40402767498853e-10 ] ], [ [ 0, 0, -9.360050498591754e-10 ], [ 0, 0, 5.404027674988527e-10 ], [ -9.360050498591754e-10, 5.404027674988527e-10, 0 ] ] ] } },{ "nsites": 28, "MP_id": "mp-14368", "formula": "SbAsO5", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_SbAsO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.90350000\n_cell_length_b 8.75240000\n_cell_length_c 9.16070000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbAsO5\n_chemical_formula_sum 'Sb4 As4 O20'\n_cell_volume 393.15336572\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.88100000 0.65240000 0.10340000 1\n Sb Sb1 1 0.38100000 0.84760000 0.89660000 1\n Sb Sb2 1 0.11900000 0.15240000 0.39660000 1\n Sb Sb3 1 0.61900000 0.34760000 0.60340000 1\n As As4 1 0.89300000 0.02800000 0.71250000 1\n As As5 1 0.39300000 0.47200000 0.28750000 1\n As As6 1 0.10700000 0.52800000 0.78750000 1\n As As7 1 0.60700000 0.97200000 0.21250000 1\n O O8 1 0.04800000 0.49900000 0.96600000 1\n O O9 1 0.54800000 0.00100000 0.03400000 1\n O O10 1 0.95200000 0.99900000 0.53400000 1\n O O11 1 0.45200000 0.50100000 0.46600000 1\n O O12 1 0.22100000 0.70100000 0.75000000 1\n O O13 1 0.72100000 0.79900000 0.25000000 1\n O O14 1 0.77900000 0.20100000 0.75000000 1\n O O15 1 0.27900000 0.29900000 0.25000000 1\n O O16 1 0.91000000 0.32300000 0.48400000 1\n O O17 1 0.41000000 0.17700000 0.51600000 1\n O O18 1 0.09000000 0.82300000 0.01600000 1\n O O19 1 0.59000000 0.67700000 0.98400000 1\n O O20 1 0.19500000 0.60900000 0.25000000 1\n O O21 1 0.69500000 0.89100000 0.75000000 1\n O O22 1 0.80500000 0.10900000 0.25000000 1\n O O23 1 0.30500000 0.39100000 0.75000000 1\n O O24 1 0.68800000 0.48200000 0.19600000 1\n O O25 1 0.18800000 0.01800000 0.80400000 1\n O O26 1 0.31200000 0.98200000 0.30400000 1\n O O27 1 0.81200000 0.51800000 0.69600000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 4, 4 ], "pseudopotential_md5": [ "f8f61f2b53a4efa1d1e5aa3360537152", "b7c975bd6799af77a50e149053ff0ea6", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.4398992359499503, 0, 0 ], [ 0, 3.2044838544670426, 0 ], [ 0, 0, 3.2953258605505167 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -0.8984278107276507 ], [ 0, -0.8984278107276505, 0 ] ], [ [ 0, 0, -0.8984278107276507 ], [ 0, 0, 0 ], [ -0.8984278107276507, 0, 0 ] ], [ [ 0, -0.8984278107276505, 0 ], [ -0.8984278107276507, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 28, "MP_id": "mp-8076", "formula": "Na3SbO3", "crystal_system": "cubic", "point_group": "-43m", "space_group": "I-43m", "space_group_number": 217, "input_params": { "structure": "# generated using pymatgen\ndata_Na3SbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.28266696\n_cell_length_b 8.28266696\n_cell_length_c 8.28266696\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3SbO3\n_chemical_formula_sum 'Na12 Sb4 O12'\n_cell_volume 437.40999928\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.72680000 0.00000000 0.48020000 1\n Na Na1 1 0.72680000 0.48020000 0.00000000 1\n Na Na2 1 0.24660000 0.51980000 0.51980000 1\n Na Na3 1 0.51980000 0.24660000 0.51980000 1\n Na Na4 1 0.27320000 0.75340000 0.27320000 1\n Na Na5 1 0.48020000 0.00000000 0.72680000 1\n Na Na6 1 0.48020000 0.72680000 0.00000000 1\n Na Na7 1 0.27320000 0.27320000 0.75340000 1\n Na Na8 1 0.00000000 0.48020000 0.72680000 1\n Na Na9 1 0.00000000 0.72680000 0.48020000 1\n Na Na10 1 0.75340000 0.27320000 0.27320000 1\n Na Na11 1 0.51980000 0.51980000 0.24660000 1\n O O12 1 0.26920000 0.79150000 0.79150000 1\n O O13 1 0.47770000 0.00000000 0.20850000 1\n O O14 1 0.47770000 0.20850000 0.00000000 1\n O O15 1 0.79150000 0.79150000 0.26920000 1\n O O16 1 0.00000000 0.47770000 0.20850000 1\n O O17 1 0.00000000 0.20850000 0.47770000 1\n O O18 1 0.73080000 0.52230000 0.52230000 1\n O O19 1 0.52230000 0.52230000 0.73080000 1\n O O20 1 0.52230000 0.73080000 0.52230000 1\n O O21 1 0.20850000 0.47770000 0.00000000 1\n O O22 1 0.20850000 0.00000000 0.47770000 1\n O O23 1 0.79150000 0.26920000 0.79150000 1\n Sb Sb24 1 0.70840000 0.70840000 0.70840000 1\n Sb Sb25 1 0.00000000 0.29160000 0.00000000 1\n Sb Sb26 1 0.29160000 0.00000000 0.00000000 1\n Sb Sb27 1 0.00000000 0.00000000 0.29160000 1\n", "ecut": 44, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 3, 3, 3 ], "pseudopotential_md5": [ "46c0edc0dbb85158a81fb84cd55fe3e3", "6a67bb186574a0a5520a65058db4c223", "f8f61f2b53a4efa1d1e5aa3360537152" ] }, "dte_output": { "eps_inf": [ [ 3.386843037721889, -4.006794895443116e-16, -9.315881400058762e-16 ], [ 0, 3.38684303772189, -4.440892098500626e-16 ], [ -4.440892098500626e-16, 0, 3.3868430377218903 ] ], "dte": [ [ [ 8.863038528858862e-11, -2.954337656384782e-11, 2.954337656384782e-11 ], [ -2.954353098065532e-11, -2.9543440611719893e-11, -0.368026494727523 ], [ 2.954353098065532e-11, -0.368026494727523, -2.9543440611719893e-11 ] ], [ [ -2.954350406514884e-11, -2.954342068293568e-11, -0.368026494727523 ], [ -2.9543354504303895e-11, 8.863025838173076e-11, 2.9543386825461504e-11 ], [ -0.368026494727523, 2.954343094454936e-11, -2.9543440611719893e-11 ] ], [ [ 2.954350406514884e-11, -0.368026494727523, -2.954342068293568e-11 ], [ -0.368026494727523, 2.9543440611719893e-11, -2.954343094454936e-11 ], [ -2.9543354504303895e-11, -2.9543386825461504e-11, -8.863025838173076e-11 ] ] ] } },{ "nsites": 28, "MP_id": "mp-23866", "formula": "H2SeO4", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_H2SeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62330000\n_cell_length_b 8.18070000\n_cell_length_c 8.54160000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H2SeO4\n_chemical_formula_sum 'H8 Se4 O16'\n_cell_volume 323.05894578\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.20800000 0.27200000 0.28500000 1\n H H1 1 0.70800000 0.22800000 0.71500000 1\n H H2 1 0.79200000 0.77200000 0.21500000 1\n H H3 1 0.29200000 0.72800000 0.78500000 1\n H H4 1 0.74000000 0.54200000 0.51100000 1\n H H5 1 0.24000000 0.95800000 0.48900000 1\n H H6 1 0.26000000 0.04200000 0.98900000 1\n H H7 1 0.76000000 0.45800000 0.01100000 1\n Se Se8 1 0.17500000 0.54200000 0.38200000 1\n Se Se9 1 0.32500000 0.45800000 0.88200000 1\n Se Se10 1 0.82500000 0.04200000 0.11800000 1\n Se Se11 1 0.67500000 0.95800000 0.61800000 1\n O O12 1 0.83400000 0.14600000 0.66500000 1\n O O13 1 0.16600000 0.64600000 0.83500000 1\n O O14 1 0.66600000 0.85400000 0.16500000 1\n O O15 1 0.97300000 0.12000000 0.26400000 1\n O O16 1 0.02700000 0.62000000 0.23600000 1\n O O17 1 0.52700000 0.88000000 0.76400000 1\n O O18 1 0.56300000 0.14800000 0.04000000 1\n O O19 1 0.47300000 0.38000000 0.73600000 1\n O O20 1 0.43700000 0.64800000 0.46000000 1\n O O21 1 0.93700000 0.85200000 0.54000000 1\n O O22 1 0.56800000 0.52100000 0.01400000 1\n O O23 1 0.06300000 0.35200000 0.96000000 1\n O O24 1 0.93200000 0.47900000 0.51400000 1\n O O25 1 0.43200000 0.02100000 0.48600000 1\n O O26 1 0.06800000 0.97900000 0.98600000 1\n O O27 1 0.33400000 0.35400000 0.33500000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 4, 4 ], "pseudopotential_md5": [ "0fc3e6344aabf33cd3c7209e54d0eebd", "fa0729850e676065240795e36d739da6", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.8314381553216728, 0, 0 ], [ 0, 2.7160380189531756, 0 ], [ 0, 0, 2.504743691911123 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 1.082345372847434 ], [ 0, 1.082345372847434, 0 ] ], [ [ 0, 0, 1.0823453728474337 ], [ 0, 0, 0 ], [ 1.082345372847434, 0, 0 ] ], [ [ 0, 1.082345372847434, 0 ], [ 1.082345372847434, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 24, "MP_id": "mp-12240", "formula": "Na2LiBe2F7", "crystal_system": "tetragonal", "point_group": "-42m", "space_group": "P-42_1m", "space_group_number": 113, "input_params": { "structure": "# generated using pymatgen\ndata_Na2LiBe2F7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.59300000\n_cell_length_b 7.59300000\n_cell_length_c 4.84100000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2LiBe2F7\n_chemical_formula_sum 'Na4 Li2 Be4 F14'\n_cell_volume 279.10131481\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.66690000 0.83310000 0.49270000 1\n Na Na1 1 0.83310000 0.33310000 0.50730000 1\n Na Na2 1 0.16690000 0.66690000 0.50730000 1\n Na Na3 1 0.33310000 0.16690000 0.49270000 1\n Li Li4 1 0.50000000 0.50000000 0.00000000 1\n Li Li5 1 0.00000000 0.00000000 0.00000000 1\n Be Be6 1 0.35970000 0.85970000 0.93440000 1\n Be Be7 1 0.14030000 0.35970000 0.06560000 1\n Be Be8 1 0.64030000 0.14030000 0.93440000 1\n Be Be9 1 0.85970000 0.64030000 0.06560000 1\n F F10 1 0.68700000 0.58280000 0.19860000 1\n F F11 1 0.31300000 0.41720000 0.19860000 1\n F F12 1 0.58280000 0.31300000 0.80140000 1\n F F13 1 0.41720000 0.68700000 0.80140000 1\n F F14 1 0.50000000 0.00000000 0.82820000 1\n F F15 1 0.00000000 0.50000000 0.17180000 1\n F F16 1 0.14140000 0.35860000 0.75470000 1\n F F17 1 0.35860000 0.85860000 0.24530000 1\n F F18 1 0.64140000 0.14140000 0.24530000 1\n F F19 1 0.85860000 0.64140000 0.75470000 1\n F F20 1 0.81300000 0.08280000 0.80140000 1\n F F21 1 0.08280000 0.18700000 0.19860000 1\n F F22 1 0.91720000 0.81300000 0.19860000 1\n F F23 1 0.18700000 0.91720000 0.80140000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 4, 4, 7 ], "pseudopotential_md5": [ "46c0edc0dbb85158a81fb84cd55fe3e3", "95920038c34b571d4602d3c8edc376fd", "71eb38186aae5de00092c739eca2551f", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 1.8593233474329627, 0, 0 ], [ 0, 1.8593233474329627, 0 ], [ 0, 0, 1.8489820155050019 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -0.010385737849200992 ], [ 0, -0.01038573784920099, 0 ] ], [ [ 0, 0, -0.010385737849200992 ], [ 0, 0, 0 ], [ -0.010385737849200992, 0, 0 ] ], [ [ 0, -0.01038573784920099, 0 ], [ -0.010385737849200992, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 21, "MP_id": "mp-28040", "formula": "Hf(BH4)4", "crystal_system": "cubic", "point_group": "-43m", "space_group": "P-43m", "space_group_number": 215, "input_params": { "structure": "# generated using pymatgen\ndata_Hf(BH4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.82700000\n_cell_length_b 5.82700000\n_cell_length_c 5.82700000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf(BH4)4\n_chemical_formula_sum 'Hf1 B4 H16'\n_cell_volume 197.84954428\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.00000000 0.00000000 0.00000000 1\n B B1 1 0.22600000 0.77400000 0.77400000 1\n B B2 1 0.77400000 0.77400000 0.22600000 1\n B B3 1 0.77400000 0.22600000 0.77400000 1\n B B4 1 0.22600000 0.22600000 0.22600000 1\n H H5 1 0.74200000 0.74200000 0.01900000 1\n H H6 1 0.25800000 0.98100000 0.74200000 1\n H H7 1 0.98100000 0.25800000 0.74200000 1\n H H8 1 0.25800000 0.01900000 0.25800000 1\n H H9 1 0.01900000 0.25800000 0.25800000 1\n H H10 1 0.34000000 0.34000000 0.34000000 1\n H H11 1 0.66000000 0.34000000 0.66000000 1\n H H12 1 0.66000000 0.66000000 0.34000000 1\n H H13 1 0.34000000 0.66000000 0.66000000 1\n H H14 1 0.25800000 0.25800000 0.01900000 1\n H H15 1 0.74200000 0.01900000 0.74200000 1\n H H16 1 0.74200000 0.98100000 0.25800000 1\n H H17 1 0.98100000 0.74200000 0.25800000 1\n H H18 1 0.01900000 0.74200000 0.74200000 1\n H H19 1 0.25800000 0.74200000 0.98100000 1\n H H20 1 0.74200000 0.25800000 0.98100000 1\n", "ecut": 38, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "265c8be12185883798f1f720570796cc", "a56ac0da7a5d90a8a4b533ffd7c59980", "0fc3e6344aabf33cd3c7209e54d0eebd" ] }, "dte_output": { "eps_inf": [ [ 2.6049271291324994, 0, 0 ], [ 0, 2.6049271291324994, 0 ], [ 0, 0, 2.6049271291324994 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 1.1037961622470949 ], [ 0, 1.1037961622470949, 0 ] ], [ [ 0, 0, 1.1037961622470949 ], [ 0, 0, 0 ], [ 1.1037961622470949, 0, 0 ] ], [ [ 0, 1.1037961622470949, 0 ], [ 1.1037961622470949, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 28, "MP_id": "mp-768232", "formula": "Rb3SbO3", "crystal_system": "cubic", "point_group": "23", "space_group": "P2_13", "space_group_number": 198, "input_params": { "structure": "# generated using pymatgen\ndata_Rb3SbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.93535800\n_cell_length_b 8.93535800\n_cell_length_c 8.93535800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb3SbO3\n_chemical_formula_sum 'Rb12 Sb4 O12'\n_cell_volume 713.40454577\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.02659900 0.02659900 0.02659900 1\n Rb Rb1 1 0.21180200 0.28819800 0.71180200 1\n Rb Rb2 1 0.21736300 0.71736300 0.78263700 1\n Rb Rb3 1 0.28263700 0.28263700 0.28263700 1\n Rb Rb4 1 0.28819800 0.71180200 0.21180200 1\n Rb Rb5 1 0.47340100 0.97340100 0.52659900 1\n Rb Rb6 1 0.52659900 0.47340100 0.97340100 1\n Rb Rb7 1 0.71180200 0.21180200 0.28819800 1\n Rb Rb8 1 0.71736300 0.78263700 0.21736300 1\n Rb Rb9 1 0.78263700 0.21736300 0.71736300 1\n Rb Rb10 1 0.78819800 0.78819800 0.78819800 1\n Rb Rb11 1 0.97340100 0.52659900 0.47340100 1\n Sb Sb12 1 0.01085600 0.98914400 0.48914400 1\n Sb Sb13 1 0.48914400 0.01085600 0.98914400 1\n Sb Sb14 1 0.51085600 0.51085600 0.51085600 1\n Sb Sb15 1 0.98914400 0.48914400 0.01085600 1\n O O16 1 0.00468900 0.20559300 0.44165000 1\n O O17 1 0.05835000 0.99531100 0.70559300 1\n O O18 1 0.20559300 0.44165000 0.00468900 1\n O O19 1 0.29440700 0.55835000 0.50468900 1\n O O20 1 0.44165000 0.00468900 0.20559300 1\n O O21 1 0.49531100 0.79440700 0.94165000 1\n O O22 1 0.50468900 0.29440700 0.55835000 1\n O O23 1 0.55835000 0.50468900 0.29440700 1\n O O24 1 0.70559300 0.05835000 0.99531100 1\n O O25 1 0.79440700 0.94165000 0.49531100 1\n O O26 1 0.94165000 0.49531100 0.79440700 1\n O O27 1 0.99531100 0.70559300 0.05835000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "a21faa11481294a715e109d32908b245", "f8f61f2b53a4efa1d1e5aa3360537152", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.125587253138718, 0, 0 ], [ 0, 3.125587253138718, 0 ], [ 0, 0, 3.125587253138718 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -0.05681692366062119 ], [ 0, -0.05681692366062119, 0 ] ], [ [ 0, 0, -0.05681692366062119 ], [ 0, 0, 0 ], [ -0.05681692366062119, 0, 0 ] ], [ [ 0, -0.05681692366062119, 0 ], [ -0.05681692366062119, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 28, "MP_id": "mp-696794", "formula": "RbHSeO4", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_RbHSeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.59900000\n_cell_length_b 7.51500000\n_cell_length_c 12.88700000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbHSeO4\n_chemical_formula_sum 'Rb4 H4 Se4 O16'\n_cell_volume 445.39385720\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.81597000 0.44884000 0.87776000 1\n Rb Rb1 1 0.18403000 0.94884000 0.62224000 1\n Rb Rb2 1 0.68403000 0.55116000 0.37776000 1\n Rb Rb3 1 0.31597000 0.05116000 0.12224000 1\n H H4 1 0.27500000 0.82200000 0.89100000 1\n H H5 1 0.72500000 0.32200000 0.60900000 1\n H H6 1 0.22500000 0.17800000 0.39100000 1\n H H7 1 0.77500000 0.67800000 0.10900000 1\n Se Se8 1 0.73157000 0.95976000 0.87363000 1\n Se Se9 1 0.26843000 0.45976000 0.62637000 1\n Se Se10 1 0.76843000 0.04024000 0.37363000 1\n Se Se11 1 0.23157000 0.54024000 0.12637000 1\n O O12 1 0.58060000 0.06910000 0.78270000 1\n O O13 1 0.41940000 0.56910000 0.71730000 1\n O O14 1 0.91940000 0.93090000 0.28270000 1\n O O15 1 0.08060000 0.43090000 0.21730000 1\n O O16 1 0.84170000 0.07980000 0.96870000 1\n O O17 1 0.15830000 0.57980000 0.53130000 1\n O O18 1 0.65830000 0.92020000 0.46870000 1\n O O19 1 0.34170000 0.42020000 0.03130000 1\n O O20 1 0.98230000 0.82700000 0.83040000 1\n O O21 1 0.01770000 0.32700000 0.66960000 1\n O O22 1 0.51770000 0.17300000 0.33040000 1\n O O23 1 0.48230000 0.67300000 0.16960000 1\n O O24 1 0.47640000 0.81940000 0.92550000 1\n O O25 1 0.52360000 0.31940000 0.57450000 1\n O O26 1 0.02360000 0.18060000 0.42550000 1\n O O27 1 0.97640000 0.68060000 0.07450000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 8, 5, 3 ], "pseudopotential_md5": [ "a21faa11481294a715e109d32908b245", "0fc3e6344aabf33cd3c7209e54d0eebd", "fa0729850e676065240795e36d739da6", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.5524423560602107, 0, 0 ], [ 0, 2.3832203861173076, 0 ], [ 0, 0, 2.4277171140469727 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 0.7617812640542734 ], [ 0, 0.7617812640542736, 0 ] ], [ [ 0, 0, 0.7617812640542734 ], [ 0, 0, 0 ], [ 0.7617812640542736, 0, 0 ] ], [ [ 0, 0.7617812640542736, 0 ], [ 0.7617812640542736, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 28, "MP_id": "mp-18509", "formula": "KBe3ZnF9", "crystal_system": "hexagonal", "point_group": "-6m2", "space_group": "P-6c2", "space_group_number": 188, "input_params": { "structure": "# generated using pymatgen\ndata_KBe3ZnF9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.58300000\n_cell_length_b 6.58300000\n_cell_length_c 9.62300000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KBe3ZnF9\n_chemical_formula_sum 'K2 Be6 Zn2 F18'\n_cell_volume 361.15100480\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.66666667 0.33333333 0.00000000 1\n K K1 1 0.66666667 0.33333333 0.50000000 1\n Be Be2 1 0.20600000 0.93300000 0.25000000 1\n Be Be3 1 0.20600000 0.27299999 0.75000000 1\n Be Be4 1 0.72700001 0.93300000 0.75000000 1\n Be Be5 1 0.06700000 0.79400000 0.75000000 1\n Be Be6 1 0.06700000 0.27299999 0.25000000 1\n Be Be7 1 0.72700001 0.79400000 0.25000000 1\n Zn Zn8 1 0.33333333 0.66666667 0.00000000 1\n Zn Zn9 1 0.33333333 0.66666667 0.50000000 1\n F F10 1 0.07700000 0.66000000 0.61900000 1\n F F11 1 0.58300001 0.92300000 0.61900000 1\n F F12 1 0.34000000 0.41699999 0.61900000 1\n F F13 1 0.34000000 0.92300000 0.38100000 1\n F F14 1 0.23400000 0.19600000 0.25000000 1\n F F15 1 0.96200001 0.76600000 0.25000000 1\n F F16 1 0.80400000 0.03799999 0.25000000 1\n F F17 1 0.80400000 0.76600000 0.75000000 1\n F F18 1 0.96200001 0.19600000 0.75000000 1\n F F19 1 0.23400000 0.03799999 0.75000000 1\n F F20 1 0.34000000 0.92300000 0.11900000 1\n F F21 1 0.58300001 0.66000000 0.38100000 1\n F F22 1 0.07700000 0.41699999 0.38100000 1\n F F23 1 0.07700000 0.41699999 0.11900000 1\n F F24 1 0.58300001 0.66000000 0.11900000 1\n F F25 1 0.07700000 0.66000000 0.88100000 1\n F F26 1 0.58300001 0.92300000 0.88100000 1\n F F27 1 0.34000000 0.41699999 0.88100000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 4 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "71eb38186aae5de00092c739eca2551f", "b7208972faba33e3ca323724c93f623b", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 1.9600567109899774, -4.455445195992417e-12, 0 ], [ -4.455547042425678e-12, 1.9600567109920553, 0 ], [ 0, 0, 1.9489618932395352 ] ], "dte": [ [ [ 3.0210216800375437e-9, 0.10089407608589399, 0 ], [ 0.10089407608589401, 1.007943752027508e-9, 0 ], [ 0, 0, 1.0754475125004453e-9 ] ], [ [ 0.10089407608589403, 1.0079437437354342e-9, 0 ], [ 1.0079437411048267e-9, -0.10089407841277742, 0 ], [ 0, 0, -6.209099108404542e-10 ] ], [ [ 0, 0, 1.0754475125004455e-9 ], [ 0, 0, -6.209099108404542e-10 ], [ 1.0754475125004455e-9, -6.209099108404542e-10, 0 ] ] ] } },{ "nsites": 28, "MP_id": "mp-17229", "formula": "RbBe3ZnF9", "crystal_system": "hexagonal", "point_group": "-6m2", "space_group": "P-6c2", "space_group_number": 188, "input_params": { "structure": "# generated using pymatgen\ndata_RbBe3ZnF9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.68600000\n_cell_length_b 6.68600000\n_cell_length_c 9.65800000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbBe3ZnF9\n_chemical_formula_sum 'Rb2 Be6 Zn2 F18'\n_cell_volume 373.89579188\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.33333333 0.66666667 0.50000000 1\n Rb Rb1 1 0.33333333 0.66666667 0.00000000 1\n Be Be2 1 0.86666667 0.28333333 0.25000000 1\n Be Be3 1 0.86666667 0.58333334 0.75000000 1\n Be Be4 1 0.41666666 0.28333333 0.75000000 1\n Be Be5 1 0.71666667 0.13333333 0.75000000 1\n Be Be6 1 0.71666667 0.58333334 0.25000000 1\n Be Be7 1 0.41666666 0.13333333 0.25000000 1\n Zn Zn8 1 0.00000000 0.00000000 0.50000000 1\n Zn Zn9 1 0.00000000 0.00000000 0.00000000 1\n F F10 1 0.67566667 0.01433333 0.62200000 1\n F F11 1 0.33866666 0.32433333 0.62200000 1\n F F12 1 0.98566667 0.66133334 0.62200000 1\n F F13 1 0.98566667 0.32433333 0.37800000 1\n F F14 1 0.89766667 0.51133333 0.25000000 1\n F F15 1 0.61366666 0.10233333 0.25000000 1\n F F16 1 0.48866667 0.38633334 0.25000000 1\n F F17 1 0.48866667 0.10233333 0.75000000 1\n F F18 1 0.61366666 0.51133333 0.75000000 1\n F F19 1 0.89766667 0.38633334 0.75000000 1\n F F20 1 0.98566667 0.32433333 0.12200000 1\n F F21 1 0.33866666 0.01433333 0.37800000 1\n F F22 1 0.67566667 0.66133334 0.37800000 1\n F F23 1 0.67566667 0.66133334 0.12200000 1\n F F24 1 0.33866666 0.01433333 0.12200000 1\n F F25 1 0.67566667 0.01433333 0.87800000 1\n F F26 1 0.33866666 0.32433333 0.87800000 1\n F F27 1 0.98566667 0.66133334 0.87800000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 4 ], "pseudopotential_md5": [ "a21faa11481294a715e109d32908b245", "71eb38186aae5de00092c739eca2551f", "b7208972faba33e3ca323724c93f623b", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 2.5165996793102234, 6.9302058962407435e-12, 1.5666189925327133e-29 ], [ 6.929790075105302e-12, 2.5165996792943393, 2.7134636911333405e-29 ], [ -1.5666189925079153e-29, 2.71346369113334e-29, 2.342470086427479 ] ], "dte": [ [ [ -2.1847394089392254e-8, 4.831923258610142, 0 ], [ 4.831923258610142, -7.3266242426637296e-9, 0 ], [ 0, 0, -1.4149403489798909e-8 ] ], [ [ 4.831923258610143, -7.326623764658035e-9, 0 ], [ -7.3266243110401036e-9, -4.831923241690404, 0 ], [ 0, 0, 8.169161913686794e-9 ] ], [ [ 0, 0, -1.4149403489798909e-8 ], [ 0, 0, 8.169161913686799e-9 ], [ -1.4149403489798909e-8, 8.169161913686794e-9, 0 ] ] ] } },{ "nsites": 27, "MP_id": "mp-3775", "formula": "Na2SiF6", "crystal_system": "trigonal", "point_group": "32", "space_group": "P321", "space_group_number": 150, "input_params": { "structure": "# generated using pymatgen\ndata_Na2SiF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.85900000\n_cell_length_b 8.85900000\n_cell_length_c 5.03800000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2SiF6\n_chemical_formula_sum 'Na6 Si3 F18'\n_cell_volume 342.41927084\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.00000000 0.28600001 0.50000000 1\n Na Na1 1 0.28600001 0.00000000 0.50000000 1\n Na Na2 1 0.71399999 0.71399999 0.50000000 1\n Na Na3 1 0.00000000 0.62100000 0.00000000 1\n Na Na4 1 0.62100000 0.00000000 0.00000000 1\n Na Na5 1 0.37900000 0.37900000 0.00000000 1\n Si Si6 1 0.66666667 0.33333333 0.49400000 1\n Si Si7 1 0.33333333 0.66666667 0.50600000 1\n Si Si8 1 0.00000000 0.00000000 0.00000000 1\n F F9 1 0.74000001 0.23000001 0.69000000 1\n F F10 1 0.76999999 0.51000000 0.69000000 1\n F F11 1 0.49000000 0.25999999 0.69000000 1\n F F12 1 0.51000000 0.76999999 0.31000000 1\n F F13 1 0.25999999 0.49000000 0.31000000 1\n F F14 1 0.23000001 0.74000001 0.31000000 1\n F F15 1 0.59900001 0.44400001 0.29900000 1\n F F16 1 0.55599999 0.15500000 0.29900000 1\n F F17 1 0.84500000 0.40099999 0.29900000 1\n F F18 1 0.08700001 0.90800001 0.81000000 1\n F F19 1 0.09199999 0.17900000 0.81000000 1\n F F20 1 0.82100000 0.91299999 0.81000000 1\n F F21 1 0.17900000 0.09199999 0.19000000 1\n F F22 1 0.91299999 0.82100000 0.19000000 1\n F F23 1 0.90800001 0.08700001 0.19000000 1\n F F24 1 0.44400001 0.59900001 0.70100000 1\n F F25 1 0.40099999 0.84500000 0.70100000 1\n F F26 1 0.15500000 0.55599999 0.70100000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 7 ], "pseudopotential_md5": [ "46c0edc0dbb85158a81fb84cd55fe3e3", "c43b6e679740ef26375b1564b7e28ec5", "82c09b18983741da05a8b805736f3791" ] }, "dte_output": { "eps_inf": [ [ 1.8298471305671609, 2.861755497315219e-12, -2.2599645012558062e-39 ], [ 2.8617108682738035e-12, 1.8298471305640822, -6.5532338155397045e-28 ], [ -3.7835113074488253e-28, 6.5532338155397045e-28, 1.8179816421428363 ] ], "dte": [ [ [ 0.02652869715615035, -1.8297742968875286e-13, 4.662283936023796e-10 ], [ -1.8297390730190304e-13, -0.026528697156051925, -4.0376563282693386e-10 ], [ 4.662283936122408e-10, -4.0376563283547383e-10, 0 ] ], [ [ -1.8298250863167475e-13, -0.026528697156051925, -4.0376563282693386e-10 ], [ -0.026528697156051925, 0, 0 ], [ -4.0376563283547383e-10, 0, 0 ] ], [ [ 4.662283936023798e-10, -4.0376563282693386e-10, 0 ], [ -4.0376563282693386e-10, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 22, "MP_id": "mp-12171", "formula": "K6MgO4", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_K6MgO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.47800000\n_cell_length_b 8.47800000\n_cell_length_c 6.58500000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K6MgO4\n_chemical_formula_sum 'K12 Mg2 O8'\n_cell_volume 409.89558007\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.07039999 0.53520000 0.32160000 1\n K K1 1 0.53520000 0.46480000 0.82160000 1\n K K2 1 0.46480000 0.92960001 0.32160000 1\n K K3 1 0.53520000 0.07039999 0.82160000 1\n K K4 1 0.92960001 0.46480000 0.82160000 1\n K K5 1 0.46480000 0.53520000 0.32160000 1\n K K6 1 0.85610000 0.14390000 0.50000000 1\n K K7 1 0.71220000 0.85610000 0.00000000 1\n K K8 1 0.14390000 0.28780000 0.00000000 1\n K K9 1 0.85610000 0.71220000 0.50000000 1\n K K10 1 0.28780000 0.14390000 0.50000000 1\n K K11 1 0.14390000 0.85610000 0.00000000 1\n Mg Mg12 1 0.33333333 0.66666667 0.71540000 1\n Mg Mg13 1 0.66666667 0.33333333 0.21540000 1\n O O14 1 0.33333333 0.66666667 0.01820000 1\n O O15 1 0.66666667 0.33333333 0.51820000 1\n O O16 1 0.79780000 0.20220000 0.11580000 1\n O O17 1 0.59560000 0.79780000 0.61580000 1\n O O18 1 0.20220000 0.40440000 0.61580000 1\n O O19 1 0.79780000 0.59560000 0.11580000 1\n O O20 1 0.40440000 0.20220000 0.11580000 1\n O O21 1 0.20220000 0.79780000 0.61580000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 6 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "68e56088aa70f21e7fa64900e21985d4", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.2462489205708764, -8.09519389828379e-12, -1.5814166867134e-27 ], [ -8.095524250961716e-12, 3.246248920567729, -2.7390940493400194e-27 ], [ 1.5814166867331415e-27, -2.7390940493400198e-27, 3.291698536691009 ] ], "dte": [ [ [ 0, 0, -0.19573005296211604 ], [ 0, 0, 1.3438620318167811e-9 ], [ -0.19573005296211607, 1.3438620553570816e-9, 0 ] ], [ [ 0, 0, 1.3438620195905124e-9 ], [ 0, 0, -0.195730051410898 ], [ 1.343862066327345e-9, -0.195730051410898, 0 ] ], [ [ -0.19573005296211607, 1.3438620624161822e-9, 0 ], [ 1.3438620405896393e-9, -0.195730051410898, 0 ], [ 0, 0, -3.7314291341944097 ] ] ] } },{ "nsites": 24, "MP_id": "mp-558085", "formula": "KNaGeO3", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pna2_1", "space_group_number": 33, "input_params": { "structure": "# generated using pymatgen\ndata_KNaGeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.89500000\n_cell_length_b 10.67500000\n_cell_length_c 4.80300000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KNaGeO3\n_chemical_formula_sum 'K4 Na4 Ge4 O12'\n_cell_volume 353.52061237\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.88550000 0.73360000 0.52270000 1\n K K1 1 0.38550000 0.76640000 0.52270000 1\n K K2 1 0.61450000 0.23360000 0.02270000 1\n K K3 1 0.11450000 0.26640000 0.02270000 1\n Na Na4 1 0.87870000 0.41400000 0.53700000 1\n Na Na5 1 0.62130000 0.91400000 0.03700000 1\n Na Na6 1 0.37870000 0.08600000 0.53700000 1\n Na Na7 1 0.12130000 0.58600000 0.03700000 1\n Ge Ge8 1 0.37050000 0.45130000 0.50000000 1\n Ge Ge9 1 0.62950000 0.54870000 0.00000000 1\n Ge Ge10 1 0.12950000 0.95130000 0.00000000 1\n Ge Ge11 1 0.87050000 0.04870000 0.50000000 1\n O O12 1 0.91950000 0.02990000 0.13100000 1\n O O13 1 0.16480000 0.53960000 0.55800000 1\n O O14 1 0.86310000 0.20360000 0.56600000 1\n O O15 1 0.58050000 0.52990000 0.63100000 1\n O O16 1 0.41950000 0.47010000 0.13100000 1\n O O17 1 0.63690000 0.70360000 0.06600000 1\n O O18 1 0.08050000 0.97010000 0.63100000 1\n O O19 1 0.33520000 0.03960000 0.05800000 1\n O O20 1 0.66480000 0.96040000 0.55800000 1\n O O21 1 0.36310000 0.29640000 0.56600000 1\n O O22 1 0.83520000 0.46040000 0.05800000 1\n O O23 1 0.13690000 0.79640000 0.06600000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 3, 7 ], "pseudopotential_md5": [ "eda19c81798c3b8849a5539ee0299160", "46c0edc0dbb85158a81fb84cd55fe3e3", "c6b0962d933b720a5ffb128db228a418", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.825370066368043, 0, 0 ], [ 0, 2.849664012825538, 0 ], [ 0, 0, 2.8686867961635723 ] ], "dte": [ [ [ 0, 0, 0.043871289687870574 ], [ 0, 0, 0 ], [ 0.043871289687870574, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0.635093692290739 ], [ 0, 0.635093692290739, 0 ] ], [ [ 0.043871289687870574, 0, 0 ], [ 0, 0.6350936922907393, 0 ], [ 0, 0, -0.24251839551843682 ] ] ] } },{ "nsites": 22, "MP_id": "mp-21896", "formula": "Na2W2O7", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Cmc2_1", "space_group_number": 36, "input_params": { "structure": "# generated using pymatgen\ndata_Na2W2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77770000\n_cell_length_b 5.42900000\n_cell_length_c 13.43677326\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 98.08101529\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2W2O7\n_chemical_formula_sum 'Na4 W4 O14'\n_cell_volume 272.84017885\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.71464775 0.55541654 0.42929550 1\n Na Na1 1 0.28535225 0.05541654 0.57070450 1\n Na Na2 1 0.44897826 0.60251032 0.89795653 1\n Na Na3 1 0.55102173 0.10251032 0.10204347 1\n O O4 1 0.19328176 0.80957612 0.38656352 1\n O O5 1 0.80671824 0.30957612 0.61343648 1\n O O6 1 0.54801740 0.62859758 0.09603479 1\n O O7 1 0.45198260 0.12859758 0.90396521 1\n O O8 1 0.20933129 0.29088266 0.41866258 1\n O O9 1 0.79066871 0.79088266 0.58133742 1\n O O10 1 0.64730802 0.10424081 0.29461603 1\n O O11 1 0.35269198 0.60424081 0.70538397 1\n O O12 1 0.89249007 0.90849993 0.78498013 1\n O O13 1 0.10750994 0.40849993 0.21501987 1\n O O14 1 0.00805540 0.35090824 0.01611080 1\n O O15 1 0.09047577 0.90494684 0.18095155 1\n O O16 1 0.90952422 0.40494684 0.81904845 1\n O O17 1 0.99194460 0.85090824 0.98388920 1\n W W18 1 0.15906803 0.08017178 0.31813606 1\n W W19 1 0.84093197 0.58017178 0.68186394 1\n W W20 1 0.05504633 0.60572794 0.11009265 1\n W W21 1 0.94495368 0.10572794 0.88990735 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 9, 6, 2 ], "pseudopotential_md5": [ "46c0edc0dbb85158a81fb84cd55fe3e3", "6a67bb186574a0a5520a65058db4c223", "5cc2022f801fbc048d974ad783c099de" ] }, "dte_output": { "eps_inf": [ [ 5.30163515092238, 5.97535319148602e-12, 0 ], [ 5.97555338543998e-12, 4.00451791166905, 0 ], [ 0, 0, 4.49884627769954 ] ], "dte": [ [ [ 0, 0, -5.517732763929657 ], [ 0, 0, -0.018843097569433493 ], [ -5.517732763929657, -0.018843097569433493, 0 ] ], [ [ 0, 0, -0.018843097569433448 ], [ 0, 0, -1.7159684649080311 ], [ -0.018843097569433448, -1.7159684649080311, 0 ] ], [ [ -5.517732763929657, -0.018843097569433472, 0 ], [ -0.018843097569433448, -1.7159684649080338, 0 ], [ 0, 0, -9.159873387258598 ] ] ] } },{ "nsites": 28, "MP_id": "mp-3667", "formula": "P2S2O3", "crystal_system": "tetragonal", "point_group": "-42m", "space_group": "I-4c2", "space_group_number": 120, "input_params": { "structure": "# generated using pymatgen\ndata_P2S2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.09900000\n_cell_length_b 9.38321909\n_cell_length_c 9.09900000\n_cell_angle_alpha 119.00296800\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.00296800\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P2S2O3\n_chemical_formula_sum 'P8 S8 O12'\n_cell_volume 565.46800077\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O0 1 0.61970000 0.23940000 0.11970000 1\n O O1 1 0.41910000 0.49820000 0.65640000 1\n O O2 1 0.07910000 0.49820000 0.84180000 1\n O O3 1 0.34360000 0.50180000 0.92090000 1\n O O4 1 0.57910000 0.49820000 0.15640000 1\n O O5 1 0.91910000 0.49820000 0.34180000 1\n O O6 1 0.15820000 0.50180000 0.58090000 1\n O O7 1 0.84360000 0.50180000 0.08090000 1\n O O8 1 0.88030000 0.76060000 0.38030000 1\n O O9 1 0.38030000 0.76060000 0.88030000 1\n O O10 1 0.11970000 0.23940000 0.61970000 1\n O O11 1 0.65820000 0.50180000 0.42090000 1\n P P12 1 0.71940000 0.35206000 0.32719000 1\n P P13 1 0.63266000 0.35206000 0.02487000 1\n P P14 1 0.13266000 0.35206000 0.82719000 1\n P P15 1 0.67281000 0.64794000 0.36734000 1\n P P16 1 0.97513000 0.64794000 0.28060000 1\n P P17 1 0.47513000 0.64794000 0.86734000 1\n P P18 1 0.17281000 0.64794000 0.78060000 1\n P P19 1 0.21940000 0.35206000 0.52487000 1\n S S20 1 0.68669000 0.19478000 0.40975000 1\n S S21 1 0.18669000 0.19478000 0.28503000 1\n S S22 1 0.59025000 0.80522000 0.49191000 1\n S S23 1 0.21497000 0.80522000 0.31331000 1\n S S24 1 0.71497000 0.80522000 0.99191000 1\n S S25 1 0.09025000 0.80522000 0.81331000 1\n S S26 1 0.00809000 0.19478000 0.90975000 1\n S S27 1 0.50809000 0.19478000 0.78503000 1\n", "ecut": 44, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 3, 3, 3 ], "pseudopotential_md5": [ "6a67bb186574a0a5520a65058db4c223", "8f0c7b8a958a80a8fb54c5edbccaafb8", "d04d977d2ded0820968bcc89f46eb36a" ] }, "dte_output": { "eps_inf": [ [ 2.9556041322062083, 0, 0 ], [ 0, 2.9556041322062083, 0 ], [ 0, 0, 2.9847915503250295 ] ], "dte": [ [ [ -3.406546586796429e-11, 2.0472901932048098e-12, 2.1738166822160565e-12 ], [ 2.0472239865819258e-12, 1.6708038578113465e-11, -2.227111122765777 ], [ 2.1738166822160565e-12, -2.227111122765777, 1.117388290915456e-12 ] ], [ [ 2.047102303041163e-12, 1.6707411937721738e-11, -2.227111122765777 ], [ 1.670837215700728e-11, -6.1416164828279125e-12, -2.1738166822160565e-12 ], [ -2.227111122765777, -2.1738166822160565e-12, 1.0097419586828951e-28 ] ], [ [ 2.1738166822160565e-12, -2.227111122765777, 1.1173882909154564e-12 ], [ -2.227111122765777, -2.1738166822160565e-12, 1.0097419586828951e-28 ], [ 1.117388290915456e-12, 1.0097419586828951e-28, 0 ] ] ] } },{ "nsites": 28, "MP_id": "mp-13843", "formula": "Li2TeO4", "crystal_system": "tetragonal", "point_group": "422", "space_group": "P4_122", "space_group_number": 91, "input_params": { "structure": "# generated using pymatgen\ndata_Li2TeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.04500000\n_cell_length_b 6.04500000\n_cell_length_c 8.29000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2TeO4\n_chemical_formula_sum 'Li8 Te4 O16'\n_cell_volume 302.93338725\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.76000000 0.76000000 0.87500000 1\n Li Li1 1 0.24000000 0.76000000 0.12500000 1\n Li Li2 1 0.76000000 0.24000000 0.62500000 1\n Li Li3 1 0.24000000 0.24000000 0.37500000 1\n Li Li4 1 0.74000000 0.50000000 0.25000000 1\n Li Li5 1 0.50000000 0.26000000 0.00000000 1\n Li Li6 1 0.50000000 0.74000000 0.50000000 1\n Li Li7 1 0.26000000 0.50000000 0.75000000 1\n Te Te8 1 0.00000000 0.73140000 0.50000000 1\n Te Te9 1 0.26860000 0.00000000 0.75000000 1\n Te Te10 1 0.73140000 0.00000000 0.25000000 1\n Te Te11 1 0.00000000 0.26860000 0.00000000 1\n O O12 1 0.22500000 0.98200000 0.51900000 1\n O O13 1 0.77500000 0.98200000 0.48100000 1\n O O14 1 0.01800000 0.22500000 0.76900000 1\n O O15 1 0.77500000 0.01800000 0.01900000 1\n O O16 1 0.23200000 0.46300000 0.06600000 1\n O O17 1 0.53700000 0.23200000 0.31600000 1\n O O18 1 0.46300000 0.76800000 0.81600000 1\n O O19 1 0.23200000 0.53700000 0.43400000 1\n O O20 1 0.76800000 0.46300000 0.93400000 1\n O O21 1 0.76800000 0.53700000 0.56600000 1\n O O22 1 0.46300000 0.23200000 0.68400000 1\n O O23 1 0.53700000 0.76800000 0.18400000 1\n O O24 1 0.98200000 0.22500000 0.23100000 1\n O O25 1 0.22500000 0.01800000 0.98100000 1\n O O26 1 0.98200000 0.77500000 0.26900000 1\n O O27 1 0.01800000 0.77500000 0.73100000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 5, 5, 4 ], "pseudopotential_md5": [ "95920038c34b571d4602d3c8edc376fd", "9bb5366eae1a3c4e0525d0dc9941a6c5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.7206433152785645, 0, 0 ], [ 0, 3.7206433152785645, 0 ], [ 0, 0, 3.8665746796509017 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, -3.897184360674939e-11 ], [ 0, -3.8971843585454527e-11, 0 ] ], [ [ 0, 0, -3.897184360674939e-11 ], [ 0, 0, 0 ], [ -3.8971843585454527e-11, 0, 0 ] ], [ [ 0, -3.897184360674937e-11, 0 ], [ -3.897184360674937e-11, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 28, "MP_id": "mp-29524", "formula": "K3BiO3", "crystal_system": "cubic", "point_group": "-43m", "space_group": "I-43m", "space_group_number": 217, "input_params": { "structure": "# generated using pymatgen\ndata_K3BiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.26777086\n_cell_length_b 9.26777086\n_cell_length_c 9.26777086\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K3BiO3\n_chemical_formula_sum 'K12 Bi4 O12'\n_cell_volume 612.77913874\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.29450000 0.29450000 0.29450000 1\n Bi Bi1 1 0.00000000 1.00000000 0.70550000 1\n Bi Bi2 1 0.00000000 0.70550000 0.00000000 1\n Bi Bi3 1 0.70550000 0.00000000 0.00000000 1\n K K4 1 0.73001000 0.73001000 0.24322000 1\n K K5 1 0.51321000 0.26999000 0.00000000 1\n K K6 1 0.51321000 0.00000000 0.26999000 1\n K K7 1 0.75678000 0.48679000 0.48679000 1\n K K8 1 0.26999000 0.00000000 0.51321000 1\n K K9 1 0.26999000 0.51321000 0.00000000 1\n K K10 1 0.48679000 0.48679000 0.75678000 1\n K K11 1 0.00000000 0.26999000 0.51321000 1\n K K12 1 0.00000000 0.51321000 0.26999000 1\n K K13 1 0.24322000 0.73001000 0.73001000 1\n K K14 1 0.73001000 0.24322000 0.73001000 1\n K K15 1 0.48679000 0.75678000 0.48679000 1\n O O16 1 0.26360000 0.47060000 0.47060000 1\n O O17 1 0.52940000 0.00000000 0.79300000 1\n O O18 1 0.52940000 0.79300000 0.00000000 1\n O O19 1 0.20700000 0.20700000 0.73640000 1\n O O20 1 0.79300000 0.00000000 0.52940000 1\n O O21 1 0.79300000 0.52940000 0.00000000 1\n O O22 1 0.47060000 0.47060000 0.26360000 1\n O O23 1 0.00000000 0.79300000 0.52940000 1\n O O24 1 0.00000000 0.52940000 0.79300000 1\n O O25 1 0.73640000 0.20700000 0.20700000 1\n O O26 1 0.20700000 0.73640000 0.20700000 1\n O O27 1 0.47060000 0.26360000 0.47060000 1\n", "ecut": 44, "nshiftk": 2, "shiftk": [ [ 0.25, 0.25, 0.25 ], [ -0.25, -0.25, -0.25 ] ], "ngkpt": [ 3, 3, 3 ], "pseudopotential_md5": [ "5205ca6ceb0b9f71438cc255d5469edc", "eda19c81798c3b8849a5539ee0299160", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.194268883304988, -9.631601072465012e-16, -3.6910752230368674e-16 ], [ 0, 3.194268883304987, 0 ], [ 6.661338147750939e-16, 6.661338147750939e-16, 3.1942688833049875 ] ], "dte": [ [ [ -1.9953604729189525e-12, 6.650964200253158e-13, -6.650964200253158e-13 ], [ 6.651279128242186e-13, 6.650863703262659e-13, -0.5210450746376915 ], [ -6.651279128242186e-13, -0.5210450746376915, 6.650863703262659e-13 ] ], [ [ 6.651370512963432e-13, 6.650964200253158e-13, -0.5210450746376915 ], [ 6.650649272264131e-13, -1.9952591109787975e-12, -6.650863703262659e-13 ], [ -0.5210450746376915, -6.650863703262659e-13, 6.650863703262659e-13 ] ], [ [ -6.651370512963432e-13, -0.5210450746376915, 6.650964200253158e-13 ], [ -0.5210450746376915, -6.650863703262659e-13, 6.650863703262659e-13 ], [ 6.650649272264131e-13, 6.650863703262659e-13, 1.9952591109787975e-12 ] ] ] } },{ "nsites": 27, "MP_id": "mp-504908", "formula": "In2TeO6", "crystal_system": "trigonal", "point_group": "32", "space_group": "P321", "space_group_number": 150, "input_params": { "structure": "# generated using pymatgen\ndata_In2TeO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.88300015\n_cell_length_b 8.88300015\n_cell_length_c 4.82300000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural In2TeO6\n_chemical_formula_sum 'In6 Te3 O18'\n_cell_volume 329.58484381\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.62940000 0.00000000 0.00000000 1\n In In1 1 0.00000000 0.62940000 0.00000000 1\n In In2 1 0.37060000 0.37060000 0.00000000 1\n In In3 1 0.29320000 0.00000000 0.50000000 1\n In In4 1 0.00000000 0.29320000 0.50000000 1\n In In5 1 0.70680000 0.70680000 0.50000000 1\n Te Te6 1 0.00000000 0.00000000 0.00000000 1\n Te Te7 1 0.33333333 0.66666667 0.49970000 1\n Te Te8 1 0.66666667 0.33333333 0.50030000 1\n O O9 1 0.08870000 0.88150000 0.78410000 1\n O O10 1 0.11850000 0.20720000 0.78410000 1\n O O11 1 0.79280000 0.91130000 0.78410000 1\n O O12 1 0.20720000 0.11850000 0.21590000 1\n O O13 1 0.91130000 0.79280000 0.21590000 1\n O O14 1 0.88150000 0.08870000 0.21590000 1\n O O15 1 0.46040000 0.58730000 0.76360000 1\n O O16 1 0.41270000 0.87310000 0.76360000 1\n O O17 1 0.12690000 0.53960000 0.76360000 1\n O O18 1 0.87310000 0.41270000 0.23640000 1\n O O19 1 0.53960000 0.12690000 0.23640000 1\n O O20 1 0.58730000 0.46040000 0.23640000 1\n O O21 1 0.22320000 0.76060000 0.27980000 1\n O O22 1 0.23940000 0.46260000 0.27980000 1\n O O23 1 0.53740000 0.77680000 0.27980000 1\n O O24 1 0.46260000 0.23940000 0.72020000 1\n O O25 1 0.77680000 0.53740000 0.72020000 1\n O O26 1 0.76060000 0.22320000 0.72020000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 4, 4, 7 ], "pseudopotential_md5": [ "0ef5582c99397f4fb2f2584a5a2b390a", "9bb5366eae1a3c4e0525d0dc9941a6c5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.774182054167882, 0, 0 ], [ -4.440892098500626e-16, 4.774182054144177, 0 ], [ -4.716611240129084e-29, 0, 4.578103671269505 ] ], "dte": [ [ [ 0.8212856277689686, 0, -2.965980986350403e-11 ], [ 0, -0.8212856277638104, 2.568614881313009e-11 ], [ -2.965981024913532e-11, 2.568614914709658e-11, 0 ] ], [ [ 0, -0.8212856277638104, 2.568614881313009e-11 ], [ -0.8212856277638108, 0, 0 ], [ 2.568614914709658e-11, 0, 0 ] ], [ [ -2.965980986350403e-11, 2.568614881313009e-11, 0 ], [ 2.568614881313009e-11, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 24, "MP_id": "mp-230", "formula": "SbO2", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pna2_1", "space_group_number": 33, "input_params": { "structure": "# generated using pymatgen\ndata_SbO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.45240000\n_cell_length_b 4.81800000\n_cell_length_c 11.80830000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbO2\n_chemical_formula_sum 'Sb8 O16'\n_cell_volume 310.20006396\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.48030000 0.46480000 0.50100000 1\n Sb Sb1 1 0.51970000 0.53520000 0.00100000 1\n Sb Sb2 1 0.98030000 0.03520000 0.50100000 1\n Sb Sb3 1 0.01970000 0.96480000 0.00100000 1\n Sb Sb4 1 0.87408000 0.50280000 0.74550000 1\n Sb Sb5 1 0.12592000 0.49720000 0.24550000 1\n Sb Sb6 1 0.37408000 0.99720000 0.74550000 1\n Sb Sb7 1 0.62592000 0.00280000 0.24550000 1\n O O8 1 0.84100000 0.69400000 0.90060000 1\n O O9 1 0.15900000 0.30600000 0.40060000 1\n O O10 1 0.34100000 0.80600000 0.90060000 1\n O O11 1 0.65900000 0.19400000 0.40060000 1\n O O12 1 0.57080000 0.28710000 0.81330000 1\n O O13 1 0.42920000 0.71290000 0.31330000 1\n O O14 1 0.07080000 0.21290000 0.81330000 1\n O O15 1 0.92920000 0.78710000 0.31330000 1\n O O16 1 0.66200000 0.86000000 0.08790000 1\n O O17 1 0.33800000 0.14000000 0.58790000 1\n O O18 1 0.16200000 0.64000000 0.08790000 1\n O O19 1 0.83800000 0.36000000 0.58790000 1\n O O20 1 0.84080000 0.30810000 0.18830000 1\n O O21 1 0.15920000 0.69190000 0.68830000 1\n O O22 1 0.34080000 0.19190000 0.18830000 1\n O O23 1 0.65920000 0.80810000 0.68830000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 6, 7, 3 ], "pseudopotential_md5": [ "f8f61f2b53a4efa1d1e5aa3360537152", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 5.614081533636766, 0, 0 ], [ 0, 5.110645986866013, 0 ], [ 0, 0, 5.833857459707783 ] ], "dte": [ [ [ 0, 0, 2.657513106401247 ], [ 0, 0, 0 ], [ 2.6575131064012467, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 4.3283014271706275 ], [ 0, 4.328301427170626, 0 ] ], [ [ 2.6575131064012467, 0, 0 ], [ 0, 4.3283014271706275, 0 ], [ 0, 0, 8.398504209892144 ] ] ] } },{ "nsites": 24, "MP_id": "mp-28128", "formula": "SCl2", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_SCl2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.00190000\n_cell_length_b 9.18800000\n_cell_length_c 17.50500000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SCl2\n_chemical_formula_sum 'S8 Cl16'\n_cell_volume 643.64934829\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n S S0 1 0.21420000 0.29274000 0.31636000 1\n S S1 1 0.71420000 0.20726000 0.68364000 1\n S S2 1 0.78580000 0.79274000 0.18364000 1\n S S3 1 0.28580000 0.70726000 0.81636000 1\n S S4 1 0.62650000 0.28366000 0.14277000 1\n S S5 1 0.12650000 0.21634000 0.85723000 1\n S S6 1 0.37350000 0.78366000 0.35723000 1\n S S7 1 0.87350000 0.71634000 0.64277000 1\n Cl Cl8 1 0.01910000 0.29440000 0.42268000 1\n Cl Cl9 1 0.51910000 0.20560000 0.57732000 1\n Cl Cl10 1 0.98090000 0.79440000 0.07732000 1\n Cl Cl11 1 0.48090000 0.70560000 0.92268000 1\n Cl Cl12 1 0.05040000 0.48276000 0.27277000 1\n Cl Cl13 1 0.55040000 0.01724000 0.72723000 1\n Cl Cl14 1 0.94960000 0.98276000 0.22723000 1\n Cl Cl15 1 0.44960000 0.51724000 0.77277000 1\n Cl Cl16 1 0.47300000 0.47267000 0.09584000 1\n Cl Cl17 1 0.97300000 0.02733000 0.90416000 1\n Cl Cl18 1 0.52700000 0.97267000 0.40416000 1\n Cl Cl19 1 0.02700000 0.52733000 0.59584000 1\n Cl Cl20 1 0.43970000 0.13556000 0.07021000 1\n Cl Cl21 1 0.93970000 0.36444000 0.92979000 1\n Cl Cl22 1 0.56030000 0.63556000 0.42979000 1\n Cl Cl23 1 0.06030000 0.86444000 0.57021000 1\n", "ecut": 28, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 11, 5, 2 ], "pseudopotential_md5": [ "d04d977d2ded0820968bcc89f46eb36a", "4639aca3c71f2d7b4f16ff36478bfd25" ] }, "dte_output": { "eps_inf": [ [ 3.0017214586977348, 0, 0 ], [ 0, 4.205575297133652, 0 ], [ 0, 0, 4.190832874790304 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 5.44504091824731 ], [ 0, 5.44504091824731, 0 ] ], [ [ 0, 0, 5.44504091824731 ], [ 0, 0, 0 ], [ 5.44504091824731, 0, 0 ] ], [ [ 0, 5.44504091824731, 0 ], [ 5.44504091824731, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 26, "MP_id": "mp-8075", "formula": "NaBe4SbO7", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_NaBe4SbO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.47000000\n_cell_length_b 5.47000000\n_cell_length_c 8.92000000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaBe4SbO7\n_chemical_formula_sum 'Na2 Be8 Sb2 O14'\n_cell_volume 231.13735482\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.66666667 0.33333333 0.12500000 1\n Na Na1 1 0.33333333 0.66666667 0.62500000 1\n Be Be2 1 0.83300000 0.16700000 0.81300000 1\n Be Be3 1 0.66600000 0.83300000 0.31300000 1\n Be Be4 1 0.16700000 0.33400000 0.31300000 1\n Be Be5 1 0.16700000 0.83300000 0.31300000 1\n Be Be6 1 0.00000000 0.00000000 0.06300000 1\n Be Be7 1 0.00000000 0.00000000 0.56300000 1\n Be Be8 1 0.33400000 0.16700000 0.81300000 1\n Be Be9 1 0.83300000 0.66600000 0.81300000 1\n Sb Sb10 1 0.66666667 0.33333333 0.50000000 1\n Sb Sb11 1 0.33333333 0.66666667 0.00000000 1\n O O12 1 0.83300001 0.66600001 0.62500000 1\n O O13 1 0.00000000 0.00000000 0.37500000 1\n O O14 1 0.00000000 0.00000000 0.87500000 1\n O O15 1 0.16699999 0.33399999 0.12500000 1\n O O16 1 0.66600001 0.83300001 0.12500000 1\n O O17 1 0.83300001 0.16699999 0.62500000 1\n O O18 1 0.50000000 0.50000000 0.37500000 1\n O O19 1 0.00000000 0.50000000 0.87500000 1\n O O20 1 0.50000000 0.00000000 0.87500000 1\n O O21 1 0.50000000 0.00000000 0.37500000 1\n O O22 1 0.00000000 0.50000000 0.37500000 1\n O O23 1 0.50000000 0.50000000 0.87500000 1\n O O24 1 0.16699999 0.83300001 0.12500000 1\n O O25 1 0.33399999 0.16699999 0.62500000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 6, 6, 4 ], "pseudopotential_md5": [ "46c0edc0dbb85158a81fb84cd55fe3e3", "71eb38186aae5de00092c739eca2551f", "f8f61f2b53a4efa1d1e5aa3360537152", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 3.2381281460185294, -1.2501363106886504e-11, 1.2255256550523314e-27 ], [ -1.2501555346489113e-11, 3.23812814601391, 2.1226727005481125e-27 ], [ -1.2255256550760436e-27, 2.122672700548113e-27, 3.2495462163114337 ] ], "dte": [ [ [ 0, 0, 0.15966162160678327 ], [ 0, 0, -1.5827121304094178e-10 ], [ 0.15966162160678327, -1.5827124435045829e-10, 0 ] ], [ [ 0, 0, -1.5827120420311555e-10 ], [ 0, 0, 0.15966162142472756 ], [ -1.5827121525963467e-10, 0.15966162142472765, 0 ] ], [ [ 0.1596616216067832, -1.5827119737667145e-10, 0 ], [ -1.5827119531408907e-10, 0.15966162142472756, 0 ], [ 0, 0, -0.4196037124586452 ] ] ] } },{ "nsites": 28, "MP_id": "mp-505702", "formula": "Pb2CO4", "crystal_system": "orthorhombic", "point_group": "222", "space_group": "P2_12_12_1", "space_group_number": 19, "input_params": { "structure": "# generated using pymatgen\ndata_Pb2CO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.14650000\n_cell_length_b 9.01400000\n_cell_length_c 9.31500000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb2CO4\n_chemical_formula_sum 'Pb8 C4 O16'\n_cell_volume 432.12798256\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.01010000 0.55560000 0.58425000 1\n Pb Pb1 1 0.51010000 0.94440000 0.41575000 1\n Pb Pb2 1 0.98990000 0.05560000 0.91575000 1\n Pb Pb3 1 0.48990000 0.44440000 0.08425000 1\n Pb Pb4 1 0.96730000 0.24390000 0.34664000 1\n Pb Pb5 1 0.46730000 0.25610000 0.65336000 1\n Pb Pb6 1 0.03270000 0.74390000 0.15336000 1\n Pb Pb7 1 0.53270000 0.75610000 0.84664000 1\n C C8 1 0.99100000 0.49200000 0.89800000 1\n C C9 1 0.49100000 0.00800000 0.10200000 1\n C C10 1 0.00900000 0.99200000 0.60200000 1\n C C11 1 0.50900000 0.50800000 0.39800000 1\n O O12 1 0.21400000 0.48500000 0.83800000 1\n O O13 1 0.71400000 0.01500000 0.16200000 1\n O O14 1 0.78600000 0.98500000 0.66200000 1\n O O15 1 0.28600000 0.51500000 0.33800000 1\n O O16 1 0.72200000 0.50200000 0.33600000 1\n O O17 1 0.22200000 0.99800000 0.66400000 1\n O O18 1 0.27800000 0.00200000 0.16400000 1\n O O19 1 0.77800000 0.49800000 0.83600000 1\n O O20 1 0.01600000 0.98000000 0.45500000 1\n O O21 1 0.51600000 0.52000000 0.54500000 1\n O O22 1 0.98400000 0.48000000 0.04500000 1\n O O23 1 0.48400000 0.02000000 0.95500000 1\n O O24 1 0.04300000 0.32100000 0.57200000 1\n O O25 1 0.54300000 0.17900000 0.42800000 1\n O O26 1 0.95700000 0.82100000 0.92800000 1\n O O27 1 0.45700000 0.67900000 0.07200000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 4, 4 ], "pseudopotential_md5": [ "f3e4d22595fe0a0fe89ff4a376f9cf5c", "a4a92a0bb4cfffbb3bfd05b847481190", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 5.086937172484651, 0, 0 ], [ 0, 4.070236604464456, 0 ], [ 0, 0, 4.741074561852677 ] ], "dte": [ [ [ 0, 0, 0 ], [ 0, 0, 1.8529651489089618 ], [ 0, 1.8529651489089618, 0 ] ], [ [ 0, 0, 1.8529651489089618 ], [ 0, 0, 0 ], [ 1.8529651489089618, 0, 0 ] ], [ [ 0, 1.8529651489089618, 0 ], [ 1.8529651489089618, 0, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 24, "MP_id": "mp-559065", "formula": "NaI3O8", "crystal_system": "tetragonal", "point_group": "-4", "space_group": "P-4", "space_group_number": 81, "input_params": { "structure": "# generated using pymatgen\ndata_NaI3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.08200000\n_cell_length_b 8.08200000\n_cell_length_c 5.74100000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaI3O8\n_chemical_formula_sum 'Na2 I6 O16'\n_cell_volume 374.99479448\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.50000000 0.50000000 0.50000000 1\n Na Na1 1 0.00000000 0.00000000 0.50000000 1\n I I2 1 0.00000000 0.50000000 0.60130000 1\n I I3 1 0.74949000 0.73179000 0.11437000 1\n I I4 1 0.50000000 0.00000000 0.39870000 1\n I I5 1 0.73179000 0.25051000 0.88563000 1\n I I6 1 0.25051000 0.26821000 0.11437000 1\n I I7 1 0.26821000 0.74949000 0.88563000 1\n O O8 1 0.27040000 0.48540000 0.15730000 1\n O O9 1 0.06680000 0.23050000 0.27850000 1\n O O10 1 0.94330000 0.66850000 0.79190000 1\n O O11 1 0.76950000 0.06680000 0.72150000 1\n O O12 1 0.66850000 0.05670000 0.20810000 1\n O O13 1 0.51460000 0.27040000 0.84270000 1\n O O14 1 0.76680000 0.40440000 0.63590000 1\n O O15 1 0.48540000 0.72960000 0.84270000 1\n O O16 1 0.59560000 0.76680000 0.36410000 1\n O O17 1 0.40440000 0.23320000 0.36410000 1\n O O18 1 0.93320000 0.76950000 0.27850000 1\n O O19 1 0.33150000 0.94330000 0.20810000 1\n O O20 1 0.23320000 0.59560000 0.63590000 1\n O O21 1 0.05670000 0.33150000 0.79190000 1\n O O22 1 0.23050000 0.93320000 0.72150000 1\n O O23 1 0.72960000 0.51460000 0.15730000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 4, 4, 6 ], "pseudopotential_md5": [ "46c0edc0dbb85158a81fb84cd55fe3e3", "5ef4a49740ca641f136ea9d6dc184ba3", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.233618903913067, 0, 0 ], [ 0, 4.233618903913067, 0 ], [ 0, 0, 3.5620867303967976 ] ], "dte": [ [ [ 0, 0, -3.663834103855444 ], [ 0, 0, 6.759390598190554 ], [ -3.663834103855444, 6.759390598190555, 0 ] ], [ [ 0, 0, 6.759390598190554 ], [ 0, 0, 3.663834103855444 ], [ 6.759390598190555, 3.663834103855444, 0 ] ], [ [ -3.663834103855444, 6.759390598190555, 0 ], [ 6.759390598190555, 3.663834103855444, 0 ], [ 0, 0, 0 ] ] ] } },{ "nsites": 28, "MP_id": "mp-6434", "formula": "RbAlSiO4", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pna2_1", "space_group_number": 33, "input_params": { "structure": "# generated using pymatgen\ndata_RbAlSiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.72400000\n_cell_length_b 9.21700000\n_cell_length_c 5.32100000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbAlSiO4\n_chemical_formula_sum 'Rb4 Al4 Si4 O16'\n_cell_volume 427.85686367\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.00121000 0.29598000 0.49994000 1\n Rb Rb1 1 0.99879000 0.70402000 0.99994000 1\n Rb Rb2 1 0.49879000 0.79598000 0.99994000 1\n Rb Rb3 1 0.50121000 0.20402000 0.49994000 1\n Al Al4 1 0.81297000 0.08370000 0.01126000 1\n Al Al5 1 0.18703000 0.91630000 0.51126000 1\n Al Al6 1 0.68703000 0.58370000 0.51126000 1\n Al Al7 1 0.31297000 0.41630000 0.01126000 1\n Si Si8 1 0.69384000 0.41609000 0.01013000 1\n Si Si9 1 0.30616000 0.58391000 0.51013000 1\n Si Si10 1 0.80616000 0.91609000 0.51013000 1\n Si Si11 1 0.19384000 0.08391000 0.01013000 1\n O O12 1 0.75310000 0.25680000 0.08170000 1\n O O13 1 0.24690000 0.74320000 0.58170000 1\n O O14 1 0.74690000 0.75680000 0.58170000 1\n O O15 1 0.25310000 0.24320000 0.08170000 1\n O O16 1 0.75950000 0.52850000 0.21880000 1\n O O17 1 0.24050000 0.47150000 0.71880000 1\n O O18 1 0.74050000 0.02850000 0.71880000 1\n O O19 1 0.25950000 0.97150000 0.21880000 1\n O O20 1 0.75520000 0.46410000 0.73830000 1\n O O21 1 0.24480000 0.53590000 0.23830000 1\n O O22 1 0.74480000 0.96410000 0.23830000 1\n O O23 1 0.25520000 0.03590000 0.73830000 1\n O O24 1 0.01070000 0.08560000 0.00760000 1\n O O25 1 0.98930000 0.91440000 0.50760000 1\n O O26 1 0.48930000 0.58560000 0.50760000 1\n O O27 1 0.51070000 0.41440000 0.00760000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 4, 4, 7 ], "pseudopotential_md5": [ "a21faa11481294a715e109d32908b245", "78862c5e78a128cf554d81281cb3e435", "c43b6e679740ef26375b1564b7e28ec5", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.484701442607039, 0, 0 ], [ 0, 2.479361921951653, 0 ], [ 0, 0, 2.491883933267635 ] ], "dte": [ [ [ 0, 0, 0.040175415900757516 ], [ 0, 0, 0 ], [ 0.040175415900757516, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 0.49929742494630464 ], [ 0, 0.49929742494630475, 0 ] ], [ [ 0.040175415900757516, 0, 0 ], [ 0, 0.49929742494630475, 0 ], [ 0, 0, -0.3336502454985524 ] ] ] } },{ "nsites": 28, "MP_id": "mp-3094", "formula": "SrAl2O4", "crystal_system": "monoclinic", "point_group": "2", "space_group": "P2_1", "space_group_number": 4, "input_params": { "structure": "# generated using pymatgen\ndata_SrAl2O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.17320000\n_cell_length_b 8.88980000\n_cell_length_c 8.50660000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 92.87499999\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAl2O4\n_chemical_formula_sum 'Sr4 Al8 O16'\n_cell_volume 390.71519067\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.78890000 0.50610000 0.97500000 1\n Sr Sr1 1 0.21110000 0.00610000 0.02500000 1\n Sr Sr2 1 0.74700000 0.50000000 0.50320000 1\n Sr Sr3 1 0.25300000 0.00000000 0.49680000 1\n Al Al4 1 0.21400000 0.32900000 0.32100000 1\n Al Al5 1 0.78600000 0.82900000 0.67900000 1\n Al Al6 1 0.77400000 0.83900000 0.30200000 1\n Al Al7 1 0.22600000 0.33900000 0.69800000 1\n Al Al8 1 0.26300000 0.66800000 0.20400000 1\n Al Al9 1 0.73700000 0.16800000 0.79600000 1\n Al Al10 1 0.27200000 0.67100000 0.80700000 1\n Al Al11 1 0.72800000 0.17100000 0.19300000 1\n O O12 1 0.34320000 0.62170000 0.01060000 1\n O O13 1 0.65680000 0.12170000 0.98940000 1\n O O14 1 0.12900000 0.29240000 0.50510000 1\n O O15 1 0.87100000 0.79240000 0.49490000 1\n O O16 1 0.07800000 0.82880000 0.78930000 1\n O O17 1 0.92200000 0.32880000 0.21070000 1\n O O18 1 0.06930000 0.19660000 0.81290000 1\n O O19 1 0.93070000 0.69660000 0.18710000 1\n O O20 1 0.09890000 0.51390000 0.74220000 1\n O O21 1 0.90110000 0.01390000 0.25780000 1\n O O22 1 0.64200000 0.00860000 0.67850000 1\n O O23 1 0.35800000 0.50860000 0.32150000 1\n O O24 1 0.43200000 0.82930000 0.26130000 1\n O O25 1 0.56800000 0.32930000 0.73870000 1\n O O26 1 0.57820000 0.67980000 0.72830000 1\n O O27 1 0.42180000 0.17980000 0.27170000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 4, 4 ], "pseudopotential_md5": [ "9260f71663173a4ca5a763931b7ca0c9", "78862c5e78a128cf554d81281cb3e435", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.9245740177428985, 0, 0.012311147765784356 ], [ 0, 2.9056269413325935, 0 ], [ 0.012311147765784347, 0, 2.900459216028146 ] ], "dte": [ [ [ 0, 0.16088479368867104, 0 ], [ 0.16088479368867095, 0, 0.004111063831420032 ], [ 0, 0.004111063831420032, 0 ] ], [ [ 0.160884793688671, 0, 0.004111063831420032 ], [ 0, -0.196728089874868, 0 ], [ 0.004111063831420032, 0, -0.2938045399076235 ] ], [ [ 0, 0.004111063831420032, 0 ], [ 0.004111063831420029, 0, -0.2938045399076235 ], [ 0, -0.2938045399076235, 0 ] ] ] } },{ "nsites": 24, "MP_id": "mp-559545", "formula": "SeO2", "crystal_system": "orthorhombic", "point_group": "mm2", "space_group": "Pmc2_1", "space_group_number": 26, "input_params": { "structure": "# generated using pymatgen\ndata_SeO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.07100000\n_cell_length_b 4.48320000\n_cell_length_c 14.96720000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SeO2\n_chemical_formula_sum 'Se8 O16'\n_cell_volume 340.26892272\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Se Se0 1 0.50000000 0.51100000 0.74920000 1\n Se Se1 1 0.50000000 0.97300000 0.00000000 1\n Se Se2 1 0.00000000 0.10700000 0.18940000 1\n Se Se3 1 0.00000000 0.34400000 0.93690000 1\n Se Se4 1 0.00000000 0.89300000 0.68940000 1\n Se Se5 1 0.00000000 0.65600000 0.43690000 1\n Se Se6 1 0.50000000 0.02700000 0.50000000 1\n Se Se7 1 0.50000000 0.48900000 0.24920000 1\n O O8 1 0.25400000 0.37600000 0.17600000 1\n O O9 1 0.25400000 0.62400000 0.67600000 1\n O O10 1 0.75200000 0.06100000 0.91900000 1\n O O11 1 0.00000000 0.02700000 0.59000000 1\n O O12 1 0.74600000 0.62400000 0.67600000 1\n O O13 1 0.50000000 0.83400000 0.22500000 1\n O O14 1 0.24800000 0.06100000 0.91900000 1\n O O15 1 0.00000000 0.97300000 0.09000000 1\n O O16 1 0.50000000 0.16600000 0.72500000 1\n O O17 1 0.50000000 0.38300000 0.48600000 1\n O O18 1 0.00000000 0.52400000 0.33700000 1\n O O19 1 0.50000000 0.61700000 0.98600000 1\n O O20 1 0.00000000 0.47600000 0.83700000 1\n O O21 1 0.75200000 0.93900000 0.41900000 1\n O O22 1 0.24800000 0.93900000 0.41900000 1\n O O23 1 0.74600000 0.37600000 0.17600000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 7, 8, 2 ], "pseudopotential_md5": [ "fa0729850e676065240795e36d739da6", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 4.698850143575825, 0, 0 ], [ 0, 3.9339762886441574, 0 ], [ 0, 0, 3.386230985561489 ] ], "dte": [ [ [ 0, 0, 5.892340721799687 ], [ 0, 0, 0 ], [ 5.892340721799687, 0, 0 ] ], [ [ 0, 0, 0 ], [ 0, 0, 2.2194530776245136 ], [ 0, 2.2194530776245154, 0 ] ], [ [ 5.892340721799683, 0, 0 ], [ 0, 2.219453077624514, 0 ], [ 0, 0, 6.752302801548047 ] ] ] } },{ "nsites": 2, "MP_id": "mp-1986", "formula": "ZnO", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_ZnO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.17420234\n_cell_length_b 3.17420234\n_cell_length_c 3.17420234\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnO\n_chemical_formula_sum 'Zn1 O1'\n_cell_volume 22.61459552\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O0 1 0.75000000 0.75000000 0.75000000 1\n Zn Zn1 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 44, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "6a67bb186574a0a5520a65058db4c223", "b7208972faba33e3ca323724c93f623b" ] }, "dte_output": { "eps_inf": [ [ 5.02526580591925, 1.46269794396364e-15, 1.46269794396364e-15 ], [ 2.34031671034183e-15, 5.02526580591925, 8.77618766378186e-16 ], [ 2.34031671034183e-15, 5.85079177585457e-16, 5.02526580591925 ] ], "dte": [ [ [ 1.1171992001833973e-9, 3.6986050734942484e-9, 3.6986050734942484e-9 ], [ 3.6986050734942484e-9, 3.6986054037256088e-9, -27.399714974035007 ], [ 3.6986050734942484e-9, -27.399714974035007, 3.6986054037256088e-9 ] ], [ [ 3.6986054037256088e-9, 3.6986050734942484e-9, -27.399714974035007 ], [ 3.6986050734942484e-9, 1.1171992001833973e-9, 3.6986050734942484e-9 ], [ -27.399714974035007, 3.6986050734942484e-9, 3.6986054037256088e-9 ] ], [ [ 3.6986054037256088e-9, -27.399714974035007, 3.6986050734942484e-9 ], [ -27.399714974035007, 3.6986054037256088e-9, 3.6986050734942484e-9 ], [ 3.6986050734942484e-9, 3.6986050734942484e-9, 1.1171992001833973e-9 ] ] ] } },{ "nsites": 7, "MP_id": "mp-551629", "formula": "CsLiMoO4", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_CsLiMoO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.05813294\n_cell_length_b 6.05813294\n_cell_length_c 6.05813294\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsLiMoO4\n_chemical_formula_sum 'Cs1 Li1 Mo1 O4'\n_cell_volume 157.21768628\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.00000000 0.00000000 0.00000000 1\n Li Li1 1 0.75000000 0.75000000 0.75000000 1\n Mo Mo2 1 0.50000000 0.50000000 0.50000000 1\n O O3 1 0.62047133 0.13858600 0.62047133 1\n O O4 1 0.62047133 0.62047133 0.13858600 1\n O O5 1 0.62047133 0.62047133 0.62047133 1\n O O6 1 0.13858600 0.62047133 0.62047133 1\n", "ecut": 44, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 3, 3, 3 ], "pseudopotential_md5": [ "b11fa3629c17689e64a0be5b0bb44663", "95920038c34b571d4602d3c8edc376fd", "5383905d77ffde1151c08672d395cd8b", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 2.52772226626193, -8.41592906030392e-16, -6.73274324824314e-16 ], [ -5.04955743618235e-16, 2.52772226626193, -6.73274324824314e-16 ], [ -8.41592906030392e-16, -8.41592906030392e-16, 2.52772226626193 ] ], "dte": [ [ [ -1.4409894817693498e-10, -8.214788213413385e-11, -8.214788213413385e-11 ], [ -8.214788213413385e-11, -8.214777379339362e-11, -1.3801570003058985 ], [ -8.214788213413385e-11, -1.3801570003058985, -8.214777379339362e-11 ] ], [ [ -8.214777379339362e-11, -8.214788213413385e-11, -1.3801570003058985 ], [ -8.214788213413385e-11, -1.4409894817693498e-10, -8.214788213413385e-11 ], [ -1.3801570003058985, -8.214788213413385e-11, -8.214777379339362e-11 ] ], [ [ -8.214777379339362e-11, -1.3801570003058985, -8.214788213413385e-11 ], [ -1.3801570003058985, -8.214777379339362e-11, -8.214788213413385e-11 ], [ -8.214788213413385e-11, -8.214788213413385e-11, -1.4409894817693498e-10 ] ] ] } },{ "nsites": 2, "MP_id": "mp-22914", "formula": "CuCl", "crystal_system": "cubic", "point_group": "-43m", "space_group": "F-43m", "space_group_number": 216, "input_params": { "structure": "# generated using pymatgen\ndata_CuCl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88979440\n_cell_length_b 3.88979440\n_cell_length_c 3.88979440\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuCl\n_chemical_formula_sum 'Cu1 Cl1'\n_cell_volume 41.61644159\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cl Cl0 1 0.75000000 0.75000000 0.75000000 1\n Cu Cu1 1 0.00000000 0.00000000 0.00000000 1\n", "ecut": 42, "nshiftk": 4, "shiftk": [ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ], "ngkpt": [ 5, 5, 5 ], "pseudopotential_md5": [ "4639aca3c71f2d7b4f16ff36478bfd25", "b0d81a5826bd6cd72c8cc71f12f95127" ] }, "dte_output": { "eps_inf": [ [ 5.88578991364273, -1.90761080588103e-15, -1.90761080588103e-15 ], [ -1.27174053725402e-15, 5.88578991364272, -2.54348107450804e-15 ], [ -1.27174053725402e-15, -2.54348107450804e-15, 5.88578991364272 ] ], "dte": [ [ [ 7.319471120062457e-9, 3.323766057415576e-8, 3.323766057415576e-8 ], [ 3.323766057415576e-8, 3.323764385193744e-8, -136.185498579019 ], [ 3.323766057415576e-8, -136.185498579019, 3.323764385193744e-8 ] ], [ [ 3.323764385193744e-8, 3.323766057415576e-8, -136.185498579019 ], [ 3.323766057415576e-8, 7.319471120062457e-9, 3.323766057415576e-8 ], [ -136.185498579019, 3.323766057415576e-8, 3.323764385193744e-8 ] ], [ [ 3.323764385193744e-8, -136.185498579019, 3.323766057415576e-8 ], [ -136.185498579019, 3.323764385193744e-8, 3.323766057415576e-8 ], [ 3.323766057415576e-8, 3.323766057415576e-8, 7.319471120062457e-9 ] ] ] } },{ "nsites": 4, "MP_id": "mp-2133", "formula": "ZnO", "crystal_system": "hexagonal", "point_group": "6mm", "space_group": "P6_3mc", "space_group_number": 186, "input_params": { "structure": "# generated using pymatgen\ndata_ZnO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.18410000\n_cell_length_b 3.18410000\n_cell_length_c 5.15510000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnO\n_chemical_formula_sum 'Zn2 O2'\n_cell_volume 45.26276950\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.66666667 0.33333333 0.50000000 1\n Zn Zn1 1 0.33333333 0.66666667 0.00000000 1\n O O2 1 0.66666667 0.33333333 0.88031000 1\n O O3 1 0.33333333 0.66666667 0.38031000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0, 0, 0.5 ] ], "ngkpt": [ 11, 11, 7 ], "pseudopotential_md5": [ "b7208972faba33e3ca323724c93f623b", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 5.08921155278715, -3.92378734579887e-11, 0 ], [ -3.9237438011912e-11, 5.08921155283531, 0 ], [ 0, 0, 4.92307082333743 ] ], "dte": [ [ [ 0, 0, 18.112387400095383 ], [ 0, 0, -5.8710597666048204e-9 ], [ 18.112387400095383, -5.8710597666048204e-9, 0 ] ], [ [ 0, 0, -5.871057882854418e-9 ], [ 0, 0, 18.11238739373007 ], [ -5.8710587037155354e-9, 18.11238739373007, 0 ] ], [ [ 18.11238740009536, -5.871054754139456e-9, 0 ], [ -5.8710543178378364e-9, 18.11238739373005, 0 ], [ 0, 0, -39.74546885263947 ] ] ] } },{ "nsites": 8, "MP_id": "mp-997026", "formula": "CuClO2", "crystal_system": "triclinic", "point_group": "1", "space_group": "P1", "space_group_number": 1, "input_params": { "structure": "# generated using pymatgen\ndata_CuClO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.54990001\n_cell_length_b 6.89078982\n_cell_length_c 6.89511000\n_cell_angle_alpha 61.37544023\n_cell_angle_beta 89.54484409\n_cell_angle_gamma 89.11449729\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuClO2\n_chemical_formula_sum 'Cu2 Cl2 O4'\n_cell_volume 148.03312833\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.02913000 0.76011000 0.34374000 1\n Cu Cu1 1 0.51294000 0.08243000 0.67212000 1\n Cl Cl2 1 0.53382000 0.64047000 0.22087000 1\n Cl Cl3 1 0.00763000 0.20570000 0.79136000 1\n O O4 1 0.21973000 0.84051000 0.69323000 1\n O O5 1 0.72078000 0.00100000 0.32353000 1\n O O6 1 0.81554000 0.10573000 0.42937000 1\n O O7 1 0.32439000 0.73580000 0.58736000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 11, 6, 6 ], "pseudopotential_md5": [ "b0d81a5826bd6cd72c8cc71f12f95127", "4639aca3c71f2d7b4f16ff36478bfd25", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 9.03708433696106, -0.00839209692218083, 0.000175910328105227 ], [ -0.00839209692218082, 4.8221448515393, 1.12536627011029 ], [ 0.000175910328105234, 1.12536627011029, 3.67322607541398 ] ], "dte": [ [ [ -5.051740509840007, -1.5175882206282492, 1.6473109987103176 ], [ -1.5175882206282492, -41.58878396717128, 24.37522669267378 ], [ 1.6473109987103176, 24.37522669267378, 44.98334126992127 ] ], [ [ -1.5175882206282492, -41.58878396717128, 24.37522669267378 ], [ -41.58878396717128, 4.047052976105991, -0.4148652844904127 ], [ 24.37522669267378, -0.4148652844904127, -0.374112504088547 ] ], [ [ 1.6473109987103176, 24.37522669267378, 44.98334126992127 ], [ 24.37522669267378, -0.4148652844904127, -0.374112504088547 ], [ 44.98334126992127, -0.374112504088547, -0.05173720156390745 ] ] ] } },{ "nsites": 8, "MP_id": "mp-549720", "formula": "NbI2O", "crystal_system": "monoclinic", "point_group": "2", "space_group": "C2", "space_group_number": 5, "input_params": { "structure": "# generated using pymatgen\ndata_NbI2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92399993\n_cell_length_b 7.52000014\n_cell_length_c 7.84142289\n_cell_angle_alpha 104.99519495\n_cell_angle_beta 104.48992072\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbI2O\n_chemical_formula_sum 'Nb2 I4 O2'\n_cell_volume 215.88057505\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n I I0 1 0.15560000 0.58540000 0.30980000 1\n I I1 1 0.12870000 0.06820000 0.25740000 1\n I I2 1 0.87130000 0.93180000 0.74260000 1\n I I3 1 0.84580000 0.41460000 0.69020000 1\n Nb Nb4 1 0.03340000 0.71000000 0.99900000 1\n Nb Nb5 1 0.03440000 0.29000000 0.00100000 1\n O O6 1 0.49630000 0.71020000 0.99980000 1\n O O7 1 0.49650000 0.28980000 0.00020000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 11, 6, 6 ], "pseudopotential_md5": [ "5ef4a49740ca641f136ea9d6dc184ba3", "25c7cdfeba6cdcb245218a1c435aa626", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 6.19272017177131, 0, -0.894297298936617 ], [ 0, 7.17435858367066, 0 ], [ -0.894297298936618, 0, 9.33792233840137 ] ], "dte": [ [ [ 0, 6.1814619797262145, 0 ], [ 6.1814619797262145, -0.07958040000988906, 0.708704076220036 ], [ 0, 0.708704076220036, 0 ] ], [ [ 6.1814619797262145, -0.07958040000988906, 0.708704076220036 ], [ -0.07958040000988881, -53.743361248101635, -0.016959998503774217 ], [ 0.708704076220036, -0.016959998503774217, 1.0566708520446255 ] ], [ [ 0, 0.708704076220036, 0 ], [ 0.708704076220036, -0.016959998503774148, 1.0566708520446255 ], [ 0, 1.0566708520446255, 0 ] ] ] } },{ "nsites": 10, "MP_id": "mp-546285", "formula": "NbI3O", "crystal_system": "monoclinic", "point_group": "2", "space_group": "C2", "space_group_number": 5, "input_params": { "structure": "# generated using pymatgen\ndata_NbI3O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99049972\n_cell_length_b 7.57933812\n_cell_length_c 11.11050019\n_cell_angle_alpha 82.46709061\n_cell_angle_beta 79.65456551\n_cell_angle_gamma 74.73709200\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbI3O\n_chemical_formula_sum 'Nb2 I6 O2'\n_cell_volume 317.67144432\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n I I0 1 0.66856000 0.37643000 0.29105000 1\n I I1 1 0.88960000 0.25301000 0.95519000 1\n I I2 1 0.11044000 0.18169000 0.60263000 1\n I I3 1 0.09780000 0.74699000 0.04481000 1\n I I4 1 0.33604000 0.62357000 0.70895000 1\n I I5 1 0.89476000 0.81831000 0.39737000 1\n Nb Nb6 1 0.94045000 0.05198000 0.19712000 1\n Nb Nb7 1 0.18955000 0.94802000 0.80288000 1\n O O8 1 0.62520000 0.94960000 0.81200000 1\n O O9 1 0.38680000 0.05040000 0.18800000 1\n", "ecut": 44, "nshiftk": 1, "shiftk": [ [ 0.5, 0.5, 0.5 ] ], "ngkpt": [ 12, 6, 4 ], "pseudopotential_md5": [ "5ef4a49740ca641f136ea9d6dc184ba3", "25c7cdfeba6cdcb245218a1c435aa626", "6a67bb186574a0a5520a65058db4c223" ] }, "dte_output": { "eps_inf": [ [ 7.38728401667466, 1.14496044847035e-16, -0.107181377603907 ], [ 1.97842184514892e-16, 6.04016191213581, -1.66603944854645e-16 ], [ -0.107181377603907, 0, 7.25547925042581 ] ], "dte": [ [ [ 0, 27.463247031055435, 0 ], [ 27.463247031055435, -0.20385924884378379, -2.321604374624441 ], [ 0, -2.321604374624441, 0 ] ], [ [ 27.463247031055435, -0.20385924884378404, -2.321604374624443 ], [ -0.20385924884378404, 24.970645855339086, -0.1608944295041009 ], [ -2.321604374624443, -0.1608944295041009, 26.262387713670005 ] ], [ [ 0, -2.321604374624443, 0 ], [ -2.321604374624441, -0.16089442950409918, 26.262387713670005 ], [ 0, 26.262387713670005, 0 ] ] ] } }]