# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/af879250-65c0-4628-afcc-23bd2cb094d0/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 Cs4MgZr3(PO4)6 / P2_1 (4) / materials id 690929](https://mdr.nims.go.jp/datasets/55e3448e-161c-452b-a70e-ba110dc0d78a) ## 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: "P2_1" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.318256050000000, 0.000000000000000, 0.001323740000000 ] # a - [ 0.000000000000000, 10.314439130000000, 0.000000000000000 ] # b - 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symbol: O # 72 coordinates: [ 0.837725230000000, 0.505723630000000, 0.642505890000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.788737690000000, 0.980980020000000, 0.704903510000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.771026190000000, 0.295908860000000, 0.043462750000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.774448180000000, 0.753267580000000, 0.195367530000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.756622850000000, 0.855061440000000, 0.914046760000000 ] mass: 15.999400 reduced_to: 76supercell: lattice: - [ 10.318256050000000, 0.000000000000000, 0.001323740000000 ] # a - [ 0.000000000000000, 10.314439130000000, 0.000000000000000 ] # b - [ -0.019707510000000, 0.000000000000000, 10.330186860000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.687406150000000, 0.934017410000000, 0.435405620000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.547868480000000, 0.207772040000000, 0.781972040000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.452131520000000, 0.707772040000000, 0.218027960000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.312593850000000, 0.434017410000000, 0.564594380000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.176706490000000, 0.070165560000000, 0.071793500000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.036192110000000, 0.791815910000000, 0.696022130000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.963807890000000, 0.291815910000000, 0.303977870000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.823293510000000, 0.570165560000000, 0.928206500000000 ] mass: 132.905452 reduced_to: 8 - symbol: Mg # 9 coordinates: [ 0.104722480000000, 0.644453680000000, 0.356543190000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.895277520000000, 0.144453680000000, 0.643456810000000 ] mass: 24.305000 reduced_to: 10 - symbol: Zr # 11 coordinates: [ 0.666895010000000, 0.586609870000000, 0.585629130000000 ] mass: 91.224000 reduced_to: 11 - 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