# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e3d7f917-1972-4467-b870-c85732941505/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 Na2PtO3 / Fddd (70) / materials id 560860](https://mdr.nims.go.jp/datasets/4af1af17-d42a-4b36-b8a4-a84a09dc0b4b) ## 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: "Fddd" number: 70 Hall_symbol: "F 2 2 -1d"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 4.477032060000000, 9.396762369999999 ] # a - [ 3.191057240000000, 0.000000000000000, 9.396762369999999 ] # b - [ 3.191057240000000, 4.477032060000000, 0.000000000000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.244213730000000, 0.244213730000000, 0.755786270000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.920312300000000, 0.920312300000000, 0.079687700000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.005786270000000, 0.005786270000000, 0.494213730000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.494213730000000, 0.494213730000000, 0.005786270000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.170312300000000, 0.170312300000000, 0.329687700000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.329687700000000, 0.329687700000000, 0.170312300000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.755786270000000, 0.755786270000000, 0.244213730000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.079687700000000, 0.079687700000000, 0.920312300000000 ] mass: 22.989769 - symbol: Pt # 9 coordinates: [ 0.583593350000000, 0.583593350000000, 0.416406650000000 ] mass: 195.084000 - symbol: Pt # 10 coordinates: [ 0.666406650000000, 0.666406650000000, 0.833593350000000 ] mass: 195.084000 - symbol: Pt # 11 coordinates: [ 0.416406650000000, 0.416406650000000, 0.583593350000000 ] mass: 195.084000 - symbol: Pt # 12 coordinates: [ 0.833593350000000, 0.833593350000000, 0.666406650000000 ] mass: 195.084000 - symbol: O # 13 coordinates: [ 0.292031550000000, 0.707968450000000, 0.707968450000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.663824610000000, 0.156949270000000, 0.794238130000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.156949270000000, 0.663824610000000, 0.384987990000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.794238130000000, 0.384987990000000, 0.663824610000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.093050730000000, 0.586175390000000, 0.865012010000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.384987990000000, 0.794238130000000, 0.156949270000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.586175390000000, 0.093050730000000, 0.455761870000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.542031550000000, 0.957968450000000, 0.957968450000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.455761870000000, 0.865012010000000, 0.586175390000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.865012010000000, 0.455761870000000, 0.093050730000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.957968450000000, 0.542031550000000, 0.542031550000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.707968450000000, 0.292031550000000, 0.292031550000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.156687881913394, 0.111681130110111, 0.053209816350820 ] # a* - [ 0.156687881913394, -0.111681130110111, 0.053209816350820 ] # b* - [ 0.156687881913394, 0.111681130110111, -0.053209816350820 ] # c*unit_cell: lattice: - [ 6.382114480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.954064120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.793524739999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.744213730000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.420312300000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.750000000000000, 0.250000000000000, 0.505786270000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.494213730000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.670312300000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.829687700000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.755786270000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.579687700000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.244213730000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.920312300000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 11 coordinates: [ 0.750000000000000, 0.750000000000000, 0.005786270000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 12 coordinates: [ 0.250000000000000, 0.750000000000000, 0.994213730000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 13 coordinates: [ 0.750000000000000, 0.750000000000000, 0.170312300000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 14 coordinates: [ 0.750000000000000, 0.750000000000000, 0.329687700000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.255786270000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.079687700000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.244213730000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.920312300000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 19 coordinates: [ 0.250000000000000, 0.250000000000000, 0.005786270000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 20 coordinates: [ 0.750000000000000, 0.250000000000000, 0.994213730000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.170312300000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.329687700000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.255786270000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.079687700000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 25 coordinates: [ 0.500000000000000, 0.000000000000000, 0.744213730000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.420312300000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.505786270000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.494213730000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 29 coordinates: [ 0.250000000000000, 0.750000000000000, 0.670312300000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.829687700000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.755786270000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 32 coordinates: [ 0.500000000000000, 0.000000000000000, 0.579687700000000 ] mass: 22.989769 reduced_to: 8 - symbol: Pt # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.583593350000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 34 coordinates: [ 0.750000000000000, 0.750000000000000, 0.666406650000000 ] mass: 195.084000 reduced_to: 34 - symbol: Pt # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.416406650000000 ] mass: 195.084000 reduced_to: 35 - 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symbol: O # 90 coordinates: [ 0.475593700000000, 0.270968630000000, 0.589613060000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 91 coordinates: [ 0.274406300000000, 0.020968630000000, 0.839613060000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 92 coordinates: [ 0.957968450000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 93 coordinates: [ 0.225593700000000, 0.020968630000000, 0.660386940000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 94 coordinates: [ 0.274406300000000, 0.479031370000000, 0.660386940000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 95 coordinates: [ 0.542031550000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 96 coordinates: [ 0.792031550000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 60supercell: lattice: - [ 6.382114480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.954064120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.793524739999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.744213730000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.420312300000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.750000000000000, 0.250000000000000, 0.505786270000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.494213730000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.670312300000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.829687700000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.755786270000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.579687700000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.244213730000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.920312300000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 11 coordinates: [ 0.750000000000000, 0.750000000000000, 0.005786270000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 12 coordinates: [ 0.250000000000000, 0.750000000000000, 0.994213730000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 13 coordinates: [ 0.750000000000000, 0.750000000000000, 0.170312300000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 14 coordinates: [ 0.750000000000000, 0.750000000000000, 0.329687700000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.255786270000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.079687700000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.244213730000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.920312300000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 19 coordinates: [ 0.250000000000000, 0.250000000000000, 0.005786270000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 20 coordinates: [ 0.750000000000000, 0.250000000000000, 0.994213730000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.170312300000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.329687700000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.255786270000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.079687700000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 25 coordinates: [ 0.500000000000000, 0.000000000000000, 0.744213730000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.420312300000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.505786270000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.494213730000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 29 coordinates: [ 0.250000000000000, 0.750000000000000, 0.670312300000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.829687700000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.755786270000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 32 coordinates: [ 0.500000000000000, 0.000000000000000, 0.579687700000000 ] mass: 22.989769 reduced_to: 8 - symbol: Pt # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.583593350000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 34 coordinates: [ 0.750000000000000, 0.750000000000000, 0.666406650000000 ] mass: 195.084000 reduced_to: 34 - symbol: Pt # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.416406650000000 ] mass: 195.084000 reduced_to: 35 - symbol: Pt # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.833593350000000 ] mass: 195.084000 reduced_to: 36 - 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