# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/21f6bb95-be3f-4579-b1a7-de6a0fda7e44/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 CsPrHgSe3 / Cmcm (63) / materials id 7211](https://mdr.nims.go.jp/datasets/282c1794-9818-4aaf-b29a-0331ffc94dc2) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.167807460000000, -7.895957085000000, 0.000000000000000 ] # a - [ 2.167807460000000, 7.895957085000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.218213459999999 ] # c points: - symbol: Se # 1 coordinates: [ 0.065883590000000, 0.934116410000000, 0.750000000000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.934116410000000, 0.065883590000000, 0.250000000000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.625121640000000, 0.374878360000000, 0.049956830000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.625121640000000, 0.374878360000000, 0.450043170000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.374878360000000, 0.625121640000000, 0.549956830000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.374878360000000, 0.625121640000000, 0.950043170000000 ] mass: 78.960000 - symbol: Cs # 7 coordinates: [ 0.253982350000000, 0.746017650000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.746017650000000, 0.253982350000000, 0.750000000000000 ] mass: 132.905452 - symbol: Pr # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 140.907650 - symbol: Pr # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 140.907650 - symbol: Hg # 11 coordinates: [ 0.459527430000000, 0.540472570000000, 0.750000000000000 ] mass: 200.590000 - symbol: Hg # 12 coordinates: [ 0.540472570000000, 0.459527430000000, 0.250000000000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.230647790094790, -0.063323545786470, 0.000000000000000 ] # a* - [ 0.230647790094790, 0.063323545786470, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.089140753433301 ] # c*unit_cell: lattice: - [ 4.335614920000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.791914170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.218213459999999 ] # c points: - symbol: Se # 1 coordinates: [ 0.000000000000000, 0.934116410000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 1 - 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