# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/03899591-0147-48c8-998b-fa6f415059af/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 PbSe / Fm-3m (225) / materials id 2201](https://mdr.nims.go.jp/datasets/3b0bc957-36b3-4b72-bcf3-c3bee7cfa21b) ## 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: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 3.034074545000000, 3.034074545000000 ] # a - [ 3.034074545000000, 0.000000000000000, 3.034074545000000 ] # b - [ 3.034074545000000, 3.034074545000000, 0.000000000000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 78.960000 - symbol: Pb # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ -0.164794896296788, 0.164794896296788, 0.164794896296788 ] # a* - [ 0.164794896296788, -0.164794896296788, 0.164794896296788 ] # b* - [ 0.164794896296788, 0.164794896296788, -0.164794896296788 ] # c*unit_cell: lattice: - [ 6.068149090000000, -0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.068149090000000, 0.000000000000000 ] # b - [ -0.000000000000000, -0.000000000000000, 6.068149090000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Pb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 5supercell: lattice: - [ 12.136298180000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.136298180000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.136298180000001 ] # c points: - symbol: Se # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Pb # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 42 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 44 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 45 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 46 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 47 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 48 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 49 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 50 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 33 - 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