# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/42c76dd1-0664-4b04-9503-3745a39a941d/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 Ca(PrS2)2 / I-42d (122) / materials id 34185](https://mdr.nims.go.jp/datasets/5ce8d2cd-98f3-4d65-a023-444f9fc98662) ## 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-42d" number: 122 Hall_symbol: "I -4 2bw"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, 1 ]primitive_cell: lattice: - [ -4.237873165000000, 4.237873165000000, 4.266199355000000 ] # a - [ 4.237873165000000, -4.237873165000000, 4.266199355000000 ] # b - [ 4.237873165000000, 4.237873165000000, -4.266199355000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Pr # 3 coordinates: [ 0.375000000000000, 0.752920250000000, 0.877920250000000 ] mass: 140.907650 - symbol: Pr # 4 coordinates: [ 0.247079750000000, 0.125000000000000, 0.622079750000000 ] mass: 140.907650 - symbol: Pr # 5 coordinates: [ 0.875000000000000, 0.497079750000000, 0.122079750000000 ] mass: 140.907650 - symbol: Pr # 6 coordinates: [ 0.502920250000000, 0.625000000000000, 0.377920250000000 ] mass: 140.907650 - symbol: S # 7 coordinates: [ 0.477948380000000, 0.225616860000000, 0.101864700000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.626247840000000, 0.024383140000000, 0.752331520000000 ] mass: 32.065000 - 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[ 0.000000000000000, 0.000000000000000, 8.532398710000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Pr # 5 coordinates: [ 0.127920250000000, 0.750000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.250000000000000, 0.372079750000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 6 - symbol: Pr # 7 coordinates: [ 0.872079750000000, 0.250000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 8 coordinates: [ 0.250000000000000, 0.127920250000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 8 - symbol: Pr # 9 coordinates: [ 0.627920250000000, 0.250000000000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 10 coordinates: [ 0.750000000000000, 0.872079750000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 6 - symbol: Pr # 11 coordinates: [ 0.372079750000000, 0.750000000000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 12 coordinates: [ 0.750000000000000, 0.627920250000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 8 - symbol: S # 13 coordinates: [ 0.424766590000000, 0.677098110000000, 0.800850270000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.075233410000000, 0.677098110000000, 0.949149730000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.177098110000000, 0.075233410000000, 0.699149730000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.322901890000000, 0.075233410000000, 0.050850270000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.924766590000000, 0.322901890000000, 0.949149730000000 ] mass: 32.065000 reduced_to: 17 - 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symbol: S # 27 coordinates: [ 0.075233410000000, 0.822901890000000, 0.300850270000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 28 coordinates: [ 0.677098110000000, 0.924766590000000, 0.050850270000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 16.951492660000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.951492660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.532398710000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Pr # 17 coordinates: [ 0.063960125000000, 0.375000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 17 - symbol: Pr # 18 coordinates: [ 0.563960125000000, 0.375000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 17 - symbol: Pr # 19 coordinates: [ 0.063960125000000, 0.875000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 17 - symbol: Pr # 20 coordinates: [ 0.563960125000000, 0.875000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 17 - symbol: Pr # 21 coordinates: [ 0.125000000000000, 0.186039875000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 21 - symbol: Pr # 22 coordinates: [ 0.625000000000000, 0.186039875000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 21 - symbol: Pr # 23 coordinates: [ 0.125000000000000, 0.686039875000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 21 - 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symbol: S # 96 coordinates: [ 0.911450945000000, 0.787616705000000, 0.550850270000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 97 coordinates: [ 0.212383295000000, 0.411450945000000, 0.449149730000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 98 coordinates: [ 0.712383295000000, 0.411450945000000, 0.449149730000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 99 coordinates: [ 0.212383295000000, 0.911450945000000, 0.449149730000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 100 coordinates: [ 0.712383295000000, 0.911450945000000, 0.449149730000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 101 coordinates: [ 0.411450945000000, 0.462383295000000, 0.699149730000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 102 coordinates: [ 0.911450945000000, 0.462383295000000, 0.699149730000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 103 coordinates: [ 0.411450945000000, 0.962383295000000, 0.699149730000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 104 coordinates: [ 0.911450945000000, 0.962383295000000, 0.699149730000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 105 coordinates: [ 0.037616705000000, 0.411450945000000, 0.300850270000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 106 coordinates: [ 0.537616705000000, 0.411450945000000, 0.300850270000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 107 coordinates: [ 0.037616705000000, 0.911450945000000, 0.300850270000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 108 coordinates: [ 0.537616705000000, 0.911450945000000, 0.300850270000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 109 coordinates: [ 0.338549055000000, 0.462383295000000, 0.050850270000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 110 coordinates: [ 0.838549055000000, 0.462383295000000, 0.050850270000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 111 coordinates: [ 0.338549055000000, 0.962383295000000, 0.050850270000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 112 coordinates: [ 0.838549055000000, 0.962383295000000, 0.050850270000000 ] mass: 32.065000 reduced_to: 77born_effective_charge:- # 1 (Ca) - 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