# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/961fe14b-0a3a-4512-993e-5ff296fdbdef/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 PbS / Fm-3m (225) / materials id 21276](https://mdr.nims.go.jp/datasets/6c97c259-6390-4865-a396-bdeca24bee2e) ## 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, 2.933830350000000, 2.933830350000000 ] # a - [ 2.933830350000000, 0.000000000000000, 2.933830350000000 ] # b - [ 2.933830350000000, 2.933830350000000, 0.000000000000000 ] # c points: - symbol: S # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 - symbol: Pb # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ -0.170425668955262, 0.170425668955262, 0.170425668955262 ] # a* - [ 0.170425668955262, -0.170425668955262, 0.170425668955262 ] # b* - [ 0.170425668955262, 0.170425668955262, -0.170425668955262 ] # c*unit_cell: lattice: - [ 5.867660700000000, -0.000000000000000, -0.000000000000000 ] # a - [ 0.000000000000000, 5.867660700000000, -0.000000000000000 ] # b - [ 0.000000000000000, -0.000000000000000, 5.867660700000000 ] # c points: - symbol: S # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 32.065000 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: - [ 11.735321400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.735321400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.735321400000000 ] # c points: - symbol: S # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 32.065000 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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