# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e827d1fa-95bf-470d-8122-a8a8c20b2c68/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 TePb / Fm-3m (225) / materials id 19717](https://mdr.nims.go.jp/datasets/44579efa-d68f-4d59-b970-6acf2dd6f862) ## 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, 3.210791360000000, 3.210791360000000 ] # a - [ 3.210791360000000, 0.000000000000000, 3.210791360000000 ] # b - [ 3.210791360000000, 3.210791360000000, 0.000000000000000 ] # c points: - symbol: Te # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 - symbol: Pb # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ -0.155724849091409, 0.155724849091409, 0.155724849091409 ] # a* - [ 0.155724849091409, -0.155724849091409, 0.155724849091409 ] # b* - [ 0.155724849091409, 0.155724849091409, -0.155724849091409 ] # c*unit_cell: lattice: - [ 6.421582720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.421582720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.421582720000000 ] # c points: - symbol: Te # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Pb # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 5supercell: lattice: - [ 12.843165440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.843165440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.843165440000000 ] # c points: - symbol: Te # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Pb # 33 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 35 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 36 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 37 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 38 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 39 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 40 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 41 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 43 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 44 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 45 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 47 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 57 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 58 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 59 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 60 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 61 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 62 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 33 - 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