# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/73b7a55d-2893-493c-9f0e-039e861f9aa0/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 KReO4 / I4_1/a (88) / materials id 4757](https://mdr.nims.go.jp/datasets/656adb38-91fd-4d6e-960d-75539230b035) ## 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: "I4_1/a" number: 88 Hall_symbol: "I 4bw -1bw"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: - 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symbol: K # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 77 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 78 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: Re # 81 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 82 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 85 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 86 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 87 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 88 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 89 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 90 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 91 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 92 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 186.207000 reduced_to: 85born_effective_charge:- # 1 (O) - [ -0.884112590000000, -0.459438080000000, -0.484279020000000 ] - [ -0.506191270000000, -1.304175030000000, -0.581023970000000 ] - [ -0.429904500000000, -0.679500190000000, -1.218825830000000 ]- # 2 (O) - [ -1.304175030000000, 0.506191270000000, -0.581023970000000 ] - [ 0.459438080000000, -0.884112590000000, 0.484279020000000 ] - [ -0.679500190000000, 0.429904500000000, -1.218825830000000 ]- # 3 (O) - [ -1.304175030000000, 0.506191270000000, 0.581023970000000 ] - [ 0.459438080000000, -0.884112590000000, -0.484279020000000 ] - [ 0.679500190000000, -0.429904500000000, -1.218825830000000 ]- # 4 (O) - [ -0.884112590000000, -0.459438080000000, 0.484279020000000 ] - [ -0.506191270000000, -1.304175030000000, 0.581023970000000 ] - [ 0.429904500000000, 0.679500190000000, -1.218825830000000 ]- # 5 (O) - [ -0.884112590000000, -0.459438080000000, 0.484279020000000 ] - [ -0.506191270000000, -1.304175030000000, 0.581023970000000 ] - [ 0.429904500000000, 0.679500190000000, -1.218825830000000 ]- # 6 (O) - [ -1.304175030000000, 0.506191270000000, 0.581023970000000 ] - [ 0.459438080000000, -0.884112590000000, -0.484279020000000 ] - [ 0.679500190000000, -0.429904500000000, -1.218825830000000 ]- # 7 (O) - [ -1.304175030000000, 0.506191270000000, -0.581023970000000 ] - [ 0.459438080000000, -0.884112590000000, 0.484279020000000 ] - [ -0.679500190000000, 0.429904500000000, -1.218825830000000 ]- # 8 (O) - [ -0.884112590000000, -0.459438080000000, -0.484279020000000 ] - [ -0.506191270000000, -1.304175030000000, -0.581023970000000 ] - [ -0.429904500000000, -0.679500190000000, -1.218825830000000 ]- # 9 (K) - [ 1.415326440000000, 0.064308710000000, 0.000000000000000 ] - [ -0.064308710000000, 1.415326440000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.306949400000000 ]- # 10 (K) - [ 1.415326440000000, 0.064308710000000, 0.000000000000000 ] - [ -0.064308710000000, 1.415326440000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.306949400000000 ]- # 11 (Re) - [ 2.961248800000000, -0.157815080000000, -0.000000000000000 ] - [ 0.157815080000000, 2.961248800000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.568353920000000 ]- # 12 (Re) - [ 2.961248800000000, -0.157815080000000, -0.000000000000000 ] - [ 0.157815080000000, 2.961248800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.568353920000000 ]dielectric_constant: - [ 2.694675180000000, -0.000001800000000, 0.000000000000000 ] - [ 0.000001800000000, 2.694675180000000, 0.000000000000000 ] - 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