# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/774052de-d2bf-4b8b-a675-fb60c85b205a/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 PrBi2ClO4 / P4/mmm (123) / materials id 553082](https://mdr.nims.go.jp/datasets/41ab21d5-8adf-4848-b45b-b7faaaf19b5c) ## 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: "P4/mmm" number: 123 Hall_symbol: "-P 4 2"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.921721940000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.921721940000000, 0.000000000000000 ] # b - 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symbol: Pr # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 140.907650 reduced_to: 109 - symbol: Pr # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 140.907650 reduced_to: 109 - symbol: Pr # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 140.907650 reduced_to: 109 - symbol: Pr # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 140.907650 reduced_to: 109 - symbol: Pr # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 140.907650 reduced_to: 109 - symbol: Pr # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 140.907650 reduced_to: 109 - symbol: Pr # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 140.907650 reduced_to: 109 - symbol: Pr # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 140.907650 reduced_to: 109 - symbol: Pr # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 140.907650 reduced_to: 109 - symbol: Pr # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 140.907650 reduced_to: 109 - symbol: Pr # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 140.907650 reduced_to: 109 - symbol: Pr # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 140.907650 reduced_to: 109 - symbol: Pr # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 140.907650 reduced_to: 109 - symbol: Cl # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 127 - symbol: Cl # 128 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 127 - symbol: Cl # 129 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 127 - symbol: Cl # 130 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 35.453000 reduced_to: 127 - symbol: Cl # 131 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 35.453000 reduced_to: 127 - symbol: Cl # 132 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 35.453000 reduced_to: 127 - symbol: Cl # 133 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 35.453000 reduced_to: 127 - symbol: Cl # 134 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 35.453000 reduced_to: 127 - symbol: Cl # 135 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 35.453000 reduced_to: 127 - symbol: Cl # 136 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 127 - symbol: Cl # 137 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 127 - symbol: Cl # 138 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 127 - symbol: Cl # 139 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 35.453000 reduced_to: 127 - symbol: Cl # 140 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 35.453000 reduced_to: 127 - symbol: Cl # 141 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 35.453000 reduced_to: 127 - symbol: Cl # 142 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 35.453000 reduced_to: 127 - symbol: Cl # 143 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 35.453000 reduced_to: 127 - symbol: Cl # 144 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 35.453000 reduced_to: 127born_effective_charge:- # 1 (Bi) - [ 5.187749950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.187749960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.496393500000000 ]- # 2 (Bi) - [ 5.187749950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.187749960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.496393500000000 ]- # 3 (O) - 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