# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/996cca0d-3be1-43a3-a979-ba4ef8caf970/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 Cs3PO4 / Pnma (62) / materials id 559808](https://mdr.nims.go.jp/datasets/34bb96d1-36ba-4bd2-a515-a206d923823f) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 12.123267439999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.845554370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.424514590000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.574843940000000, 0.750000000000000, 0.360795790000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.354718810000000, 0.007826940000000, 0.184571130000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.074843940000000, 0.750000000000000, 0.139204210000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.145281190000000, 0.507826940000000, 0.684571130000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.925156060000000, 0.250000000000000, 0.860795790000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.645281190000000, 0.507826940000000, 0.815428870000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.645281190000000, 0.992173060000000, 0.815428870000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.854718810000000, 0.492173060000000, 0.315428870000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.425156060000000, 0.250000000000000, 0.639204210000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.145281190000000, 0.992173060000000, 0.684571130000000 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.354718810000000, 0.492173060000000, 0.184571130000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.854718810000000, 0.007826940000000, 0.315428870000000 ] mass: 132.905452 - symbol: P # 13 coordinates: [ 0.887670990000000, 0.750000000000000, 0.725415360000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.612329010000000, 0.250000000000000, 0.225415360000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.112329010000000, 0.250000000000000, 0.274584640000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.387670990000000, 0.750000000000000, 0.774584640000000 ] mass: 30.973762 - symbol: O # 17 coordinates: [ 0.394146040000000, 0.604694730000000, 0.637146440000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.105853960000000, 0.395305270000000, 0.137146440000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.605853960000000, 0.104694730000000, 0.362853560000000 ] mass: 15.999400 - 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symbol: O # 30 coordinates: [ 0.514237110000000, 0.250000000000000, 0.066482820000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.223049010000000, 0.250000000000000, 0.399932020000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.776950990000000, 0.750000000000000, 0.600067980000000 ] mass: 15.999400 reduced_to: 32supercell: lattice: - [ 12.123267439999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.691108740000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.849029180000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.574843940000000, 0.375000000000000, 0.180397895000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.574843940000000, 0.875000000000000, 0.180397895000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.574843940000000, 0.375000000000000, 0.680397895000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.574843940000000, 0.875000000000000, 0.680397895000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.354718810000000, 0.003913470000000, 0.092285565000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.354718810000000, 0.503913470000000, 0.092285565000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.354718810000000, 0.003913470000000, 0.592285565000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.354718810000000, 0.503913470000000, 0.592285565000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.074843940000000, 0.375000000000000, 0.069602105000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.074843940000000, 0.875000000000000, 0.069602105000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.074843940000000, 0.375000000000000, 0.569602105000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.074843940000000, 0.875000000000000, 0.569602105000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.145281190000000, 0.253913470000000, 0.342285565000000 ] mass: 132.905452 reduced_to: 13 - 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symbol: Cs # 32 coordinates: [ 0.854718810000000, 0.746086530000000, 0.657714435000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 33 coordinates: [ 0.425156060000000, 0.125000000000000, 0.319602105000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.425156060000000, 0.625000000000000, 0.319602105000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 35 coordinates: [ 0.425156060000000, 0.125000000000000, 0.819602105000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 36 coordinates: [ 0.425156060000000, 0.625000000000000, 0.819602105000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 37 coordinates: [ 0.145281190000000, 0.496086530000000, 0.342285565000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 38 coordinates: [ 0.145281190000000, 0.996086530000000, 0.342285565000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 39 coordinates: [ 0.145281190000000, 0.496086530000000, 0.842285565000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 40 coordinates: [ 0.145281190000000, 0.996086530000000, 0.842285565000000 ] mass: 132.905452 reduced_to: 37 - 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