# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6799742a-cf0c-461e-820e-0adbc273f2b1/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 TiPbO3 / Pm-3m (221) / materials id 19845](https://mdr.nims.go.jp/datasets/809917d5-21f0-400d-9ecd-14d066088c9e) ## 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: "Pm-3m" number: 221 Hall_symbol: "-P 4 2 3"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.923926199999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.923926199999999, 0.000000000000000 ] # b - 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symbol: Pb # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 207.200000 reduced_to: 109 - 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symbol: Pb # 135 coordinates: [ 0.666666666666667, 0.666666666666667, 0.666666666666667 ] mass: 207.200000 reduced_to: 109born_effective_charge:- # 1 (O) - [ -6.140215060000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.616254760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.616254760000000 ]- # 2 (O) - [ -2.616254760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.616254760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -6.140215060000002 ]- # 3 (O) - [ -2.616254760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -6.140215060000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.616254760000000 ]- # 4 (Ti) - [ 7.466007460000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.466007460000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.466007460000001 ]- # 5 (Pb) - [ 3.906717130000001, 0.000000000000000, 0.000000000000000 ] - 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