# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dcec6501-9ac6-4565-ba97-5b789d156aed/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Na3PS4 / I-43m (217) / materials id 985584](https://mdr.nims.go.jp/datasets/e4bd652b-2bae-44b9-a170-4d0f737dd396) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "I-43m" number: 217 Hall_symbol: "I -4 2 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -3.459897525000000, 3.459897525000000, 3.459897525000000 ] # a - [ 3.459897525000000, -3.459897525000000, 3.459897525000000 ] # b - [ 3.459897525000000, 3.459897525000000, -3.459897525000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: P # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 - symbol: S # 5 coordinates: [ 0.344208420000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.655791580000000, 0.655791580000000, 0.655791580000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.344208420000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.000000000000000, 0.344208420000000, 0.000000000000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.144512950567806, 0.144512950567806 ] # a* - [ 0.144512950567806, 0.000000000000000, 0.144512950567806 ] # b* - [ 0.144512950567806, 0.144512950567806, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.919795050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.919795050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.919795050000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: P # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 7 - symbol: S # 9 coordinates: [ 0.827895790000000, 0.172104210000000, 0.172104210000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.327895790000000, 0.327895790000000, 0.327895790000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.172104210000000, 0.172104210000000, 0.827895790000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.172104210000000, 0.827895790000000, 0.172104210000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.327895790000000, 0.672104210000000, 0.672104210000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 14 coordinates: [ 0.827895790000000, 0.827895790000000, 0.827895790000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 15 coordinates: [ 0.672104210000000, 0.672104210000000, 0.327895790000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 16 coordinates: [ 0.672104210000000, 0.327895790000000, 0.672104210000000 ] mass: 32.065000 reduced_to: 12supercell: lattice: - [ 13.839590100000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.839590100000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.839590100000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - 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symbol: Na # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 41 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 42 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 45 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: P # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 49 - 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symbol: S # 114 coordinates: [ 0.836052105000000, 0.336052105000000, 0.163947895000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 115 coordinates: [ 0.336052105000000, 0.836052105000000, 0.163947895000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 116 coordinates: [ 0.836052105000000, 0.836052105000000, 0.163947895000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 117 coordinates: [ 0.336052105000000, 0.336052105000000, 0.663947895000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 118 coordinates: [ 0.836052105000000, 0.336052105000000, 0.663947895000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 119 coordinates: [ 0.336052105000000, 0.836052105000000, 0.663947895000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 120 coordinates: [ 0.836052105000000, 0.836052105000000, 0.663947895000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 121 coordinates: [ 0.336052105000000, 0.163947895000000, 0.336052105000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 122 coordinates: [ 0.836052105000000, 0.163947895000000, 0.336052105000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 123 coordinates: [ 0.336052105000000, 0.663947895000000, 0.336052105000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 124 coordinates: [ 0.836052105000000, 0.663947895000000, 0.336052105000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 125 coordinates: [ 0.336052105000000, 0.163947895000000, 0.836052105000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 126 coordinates: [ 0.836052105000000, 0.163947895000000, 0.836052105000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 127 coordinates: [ 0.336052105000000, 0.663947895000000, 0.836052105000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 128 coordinates: [ 0.836052105000000, 0.663947895000000, 0.836052105000000 ] mass: 32.065000 reduced_to: 89born_effective_charge:- # 1 (Na) - [ 1.435786430000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.085543150000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.085543150000000 ]- # 2 (Na) - [ 1.085543150000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.085543150000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.435786430000000 ]- # 3 (Na) - [ 1.085543150000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.435786430000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.085543150000000 ]- # 4 (P) - [ 2.727443280000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.727443280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.727443280000000 ]- # 5 (S) - [ -1.583579010000000, 0.303760810000000, 0.303760810000000 ] - [ 0.303760810000000, -1.583579010000000, -0.303760810000000 ] - [ 0.303760810000000, -0.303760810000000, -1.583579010000000 ]- # 6 (S) - [ -1.583579010000000, -0.303760810000000, -0.303760810000000 ] - [ -0.303760810000000, -1.583579010000000, -0.303760810000000 ] - [ -0.303760810000000, -0.303760810000000, -1.583579010000000 ]- # 7 (S) - [ -1.583579010000000, -0.303760810000000, 0.303760810000000 ] - [ -0.303760810000000, -1.583579010000000, 0.303760810000000 ] - 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