# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/84f4269c-15ce-4d47-9cd1-d659568f36f0/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 Yb2CdPb / Fm-3m (225) / materials id 865648](https://mdr.nims.go.jp/datasets/625bb553-37ae-4564-875e-d37f9864f561) ## 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, 3.739831870000000, 3.739831870000000 ] # a - [ 3.739831870000000, 0.000000000000000, 3.739831870000000 ] # b - [ 3.739831870000000, 3.739831870000000, 0.000000000000000 ] # c points: - symbol: Yb # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 173.054000 - symbol: Yb # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 173.054000 - symbol: Cd # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: Pb # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ -0.133695849808350, 0.133695849808350, 0.133695849808350 ] # a* - [ 0.133695849808350, -0.133695849808350, 0.133695849808350 ] # b* - [ 0.133695849808350, 0.133695849808350, -0.133695849808350 ] # c*unit_cell: lattice: - [ 7.479663740000000, -0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.479663740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.479663740000000 ] # c points: - symbol: Yb # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 173.054000 reduced_to: 2 - symbol: Yb # 3 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 173.054000 reduced_to: 2 - symbol: Yb # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 6 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 173.054000 reduced_to: 2 - symbol: Yb # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 173.054000 reduced_to: 2 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Pb # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 13supercell: lattice: - [ 14.959327480000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.959327480000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.959327480000001 ] # c points: - symbol: Yb # 1 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 2 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 3 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 4 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 5 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 6 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 7 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 8 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 173.054000 reduced_to: 1 - 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symbol: Yb # 54 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 55 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 56 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 57 coordinates: [ 0.125000000000000, 0.125000000000000, 0.375000000000000 ] mass: 173.054000 reduced_to: 9 - symbol: Yb # 58 coordinates: [ 0.625000000000000, 0.125000000000000, 0.375000000000000 ] mass: 173.054000 reduced_to: 9 - symbol: Yb # 59 coordinates: [ 0.125000000000000, 0.625000000000000, 0.375000000000000 ] mass: 173.054000 reduced_to: 9 - symbol: Yb # 60 coordinates: [ 0.625000000000000, 0.625000000000000, 0.375000000000000 ] mass: 173.054000 reduced_to: 9 - symbol: Yb # 61 coordinates: [ 0.125000000000000, 0.125000000000000, 0.875000000000000 ] mass: 173.054000 reduced_to: 9 - symbol: Yb # 62 coordinates: [ 0.625000000000000, 0.125000000000000, 0.875000000000000 ] mass: 173.054000 reduced_to: 9 - symbol: Yb # 63 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 173.054000 reduced_to: 9 - symbol: Yb # 64 coordinates: [ 0.625000000000000, 0.625000000000000, 0.875000000000000 ] mass: 173.054000 reduced_to: 9 - symbol: Cd # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 78 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 81 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 82 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 89 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 90 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 91 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 92 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 93 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 94 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 95 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 96 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Pb # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 105 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 106 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 107 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 108 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 109 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 110 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 111 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 112 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 113 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 114 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 115 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 116 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 117 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 118 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 119 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 120 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 121 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 122 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 123 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 124 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 125 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 126 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 127 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 128 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 97born_effective_charge:- # 1 (Yb) - [ 3.249805090000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.249805090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.249805090000000 ]- # 2 (Yb) - [ 3.249805090000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.249805090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.249805090000000 ]- # 3 (Cd) - [ -0.695956100000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -0.695956100000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.695956100000000 ]- # 4 (Pb) - [ -5.803654080000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -5.803654080000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.803654080000000 ]dielectric_constant: - [ 395.168432209999992, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 395.168432209999992, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 395.168432209999992 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0355939000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001470700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002023900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002948700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002023900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002948700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002153800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000241300000000, 0.0000000000000000, 0.0000000000000000 ] - 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