# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4ef717d4-a2bd-4a1d-a220-8a8dd1a7c683/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 PdPbF4 / I4/mcm (140) / materials id 20805](https://mdr.nims.go.jp/datasets/28e06310-0550-476c-bb51-70806b22c13a) ## 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: "I4/mcm" number: 140 Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.939768705000000, 2.939768705000000, 5.355106135000000 ] # a - [ 2.939768705000000, -2.939768705000000, 5.355106135000000 ] # b - [ 2.939768705000000, 2.939768705000000, -5.355106135000000 ] # c points: - symbol: F # 1 coordinates: [ 0.799047270000000, 0.299047270000000, 0.837271440000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.538224170000000, 0.038224170000000, 0.837271440000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.200952730000000, 0.700952730000000, 0.162728560000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.700952730000000, 0.538224170000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.461775830000000, 0.961775830000000, 0.162728560000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.961775830000000, 0.799047270000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.299047270000000, 0.461775830000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.038224170000000, 0.200952730000000, 0.500000000000000 ] mass: 18.998403 - symbol: Pd # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 - symbol: Pd # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 - symbol: Pb # 11 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.170081407816061, 0.093368831054924 ] # a* - [ 0.170081407816061, 0.000000000000000, 0.093368831054924 ] # b* - [ 0.170081407816061, 0.170081407816061, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.879537410000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.879537410000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.710212270000000 ] # c points: - symbol: F # 1 coordinates: [ 0.168635720000000, 0.668635720000000, 0.130411550000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.668635720000000, 0.168635720000000, 0.369588450000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.331364280000000, 0.831364280000000, 0.369588450000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.168635720000000, 0.331364280000000, 0.369588450000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.831364280000000, 0.331364280000000, 0.130411550000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.668635720000000, 0.831364280000000, 0.130411550000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.331364280000000, 0.168635720000000, 0.130411550000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.831364280000000, 0.668635720000000, 0.369588450000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.668635720000000, 0.168635720000000, 0.630411550000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 10 coordinates: [ 0.168635720000000, 0.668635720000000, 0.869588450000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 11 coordinates: [ 0.831364280000000, 0.331364280000000, 0.869588450000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 12 coordinates: [ 0.668635720000000, 0.831364280000000, 0.869588450000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 13 coordinates: [ 0.331364280000000, 0.831364280000000, 0.630411550000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 14 coordinates: [ 0.168635720000000, 0.331364280000000, 0.630411550000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 15 coordinates: [ 0.831364280000000, 0.668635720000000, 0.630411550000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 16 coordinates: [ 0.331364280000000, 0.168635720000000, 0.869588450000000 ] mass: 18.998403 reduced_to: 8 - symbol: Pd # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 17 - symbol: Pd # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 18 - symbol: Pd # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 17 - symbol: Pd # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 18 - symbol: Pb # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 22 - symbol: Pb # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 22supercell: lattice: - [ 11.759074820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.759074820000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.710212270000000 ] # c points: - symbol: F # 1 coordinates: [ 0.084317860000000, 0.334317860000000, 0.130411550000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.584317860000000, 0.334317860000000, 0.130411550000000 ] mass: 18.998403 reduced_to: 1 - 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symbol: F # 57 coordinates: [ 0.415682140000000, 0.334317860000000, 0.630411550000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 58 coordinates: [ 0.915682140000000, 0.334317860000000, 0.630411550000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 59 coordinates: [ 0.415682140000000, 0.834317860000000, 0.630411550000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 60 coordinates: [ 0.915682140000000, 0.834317860000000, 0.630411550000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 61 coordinates: [ 0.165682140000000, 0.084317860000000, 0.869588450000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 62 coordinates: [ 0.665682140000000, 0.084317860000000, 0.869588450000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 63 coordinates: [ 0.165682140000000, 0.584317860000000, 0.869588450000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 64 coordinates: [ 0.665682140000000, 0.584317860000000, 0.869588450000000 ] mass: 18.998403 reduced_to: 29 - symbol: Pd # 65 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 65 - symbol: Pd # 66 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 65 - symbol: Pd # 67 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 65 - symbol: Pd # 68 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 65 - symbol: Pd # 69 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pd # 70 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pd # 71 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pd # 72 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pd # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 65 - symbol: Pd # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 65 - symbol: Pd # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 65 - symbol: Pd # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 65 - symbol: Pd # 77 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pd # 78 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pd # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pd # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pb # 81 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 82 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 83 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 84 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 93 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 94 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 95 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 96 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 85born_effective_charge:- # 1 (F) - [ -1.222822820000000, 0.049451760000000, -0.533309190000000 ] - [ 0.049451760000000, -1.222822820000000, -0.533309190000000 ] - [ -0.574612180000000, -0.574612180000000, -1.367467240000000 ]- # 2 (F) - [ -1.222822820000000, 0.049451760000000, 0.533309190000000 ] - [ 0.049451760000000, -1.222822820000000, 0.533309190000000 ] - [ 0.574612180000000, 0.574612180000000, -1.367467240000000 ]- # 3 (F) - [ -1.222822820000000, 0.049451760000000, -0.533309190000000 ] - [ 0.049451760000000, -1.222822820000000, -0.533309190000000 ] - [ -0.574612180000000, -0.574612180000000, -1.367467240000000 ]- # 4 (F) - [ -1.222822820000000, -0.049451760000000, 0.533309190000000 ] - [ -0.049451760000000, -1.222822820000000, -0.533309190000000 ] - [ 0.574612180000000, -0.574612180000000, -1.367467240000000 ]- # 5 (F) - [ -1.222822820000000, 0.049451760000000, 0.533309190000000 ] - [ 0.049451760000000, -1.222822820000000, 0.533309190000000 ] - [ 0.574612180000000, 0.574612180000000, -1.367467240000000 ]- # 6 (F) - [ -1.222822820000000, -0.049451760000000, -0.533309190000000 ] - [ -0.049451760000000, -1.222822820000000, 0.533309190000000 ] - [ -0.574612180000000, 0.574612180000000, -1.367467240000001 ]- # 7 (F) - [ -1.222822820000000, -0.049451760000000, 0.533309190000000 ] - [ -0.049451760000000, -1.222822820000000, -0.533309190000000 ] - [ 0.574612180000000, -0.574612180000000, -1.367467240000000 ]- # 8 (F) - [ -1.222822820000000, -0.049451760000000, -0.533309190000000 ] - [ -0.049451760000000, -1.222822820000000, 0.533309190000000 ] - [ -0.574612180000000, 0.574612180000000, -1.367467240000001 ]- # 9 (Pd) - [ 1.300024860000000, -1.186650720000000, 0.000000000000000 ] - [ -1.186650720000000, 1.300024860000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.513026090000000 ]- # 10 (Pd) - [ 1.300024860000000, 1.186650720000000, -0.000000000000000 ] - [ 1.186650720000000, 1.300024860000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.513026090000000 ]- # 11 (Pb) - [ 3.591266430000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.591266430000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.956842870000000 ]- # 12 (Pb) - [ 3.591266430000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.591266430000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.956842870000000 ]dielectric_constant: - [ 3.845609180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.845609180000000, 0.000000000000000 ] - 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