# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/282dd108-4bcd-4f82-a6f3-bbc3b0dd80a0/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 HfGeO4 / I4_1/a (88) / materials id 9755](https://mdr.nims.go.jp/datasets/bfe1d363-ff4c-4355-a8d4-9037ad11cdc3) ## 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_1/a" number: 88 Hall_symbol: "I 4bw -1bw"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: - 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symbol: Ge # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 77 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 69 - symbol: Ge # 78 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 69 - symbol: Ge # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 69 - symbol: Ge # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 69 - symbol: Hf # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 81 - symbol: Hf # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 81 - symbol: Hf # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 81 - symbol: Hf # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 81 - symbol: Hf # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 85 - symbol: Hf # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 85 - symbol: Hf # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 85 - symbol: Hf # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 85 - symbol: Hf # 89 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 81 - symbol: Hf # 90 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 81 - symbol: Hf # 91 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 81 - symbol: Hf # 92 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 81 - symbol: Hf # 93 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 85 - symbol: Hf # 94 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 85 - symbol: Hf # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 85 - symbol: Hf # 96 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 85born_effective_charge:- # 1 (O) - [ -2.318787990000000, -0.508056030000000, 0.301275520000000 ] - [ -0.484111860000000, -2.322901360000000, -0.410383820000000 ] - [ 0.311958940000000, -0.249134050000000, -2.156835560000000 ]- # 2 (O) - [ -2.322901360000000, 0.484111860000000, 0.410383820000000 ] - [ 0.508056030000000, -2.318787990000000, 0.301275520000000 ] - [ 0.249134050000000, 0.311958940000000, -2.156835560000000 ]- # 3 (O) - [ -2.322901360000000, 0.484111860000000, -0.410383820000000 ] - [ 0.508056030000000, -2.318787990000000, -0.301275520000000 ] - [ -0.249134050000000, -0.311958940000000, -2.156835560000000 ]- # 4 (O) - [ -2.318787990000000, -0.508056030000000, -0.301275520000000 ] - [ -0.484111860000000, -2.322901360000000, 0.410383820000000 ] - [ -0.311958940000000, 0.249134050000000, -2.156835560000000 ]- # 5 (O) - [ -2.318787990000000, -0.508056030000000, -0.301275520000000 ] - [ -0.484111860000000, -2.322901360000000, 0.410383820000000 ] - [ -0.311958940000000, 0.249134050000000, -2.156835560000000 ]- # 6 (O) - [ -2.322901360000000, 0.484111860000000, -0.410383820000000 ] - [ 0.508056030000000, -2.318787990000000, -0.301275520000000 ] - [ -0.249134050000000, -0.311958940000000, -2.156835560000000 ]- # 7 (O) - [ -2.322901360000000, 0.484111860000000, 0.410383820000000 ] - [ 0.508056030000000, -2.318787990000000, 0.301275520000000 ] - [ 0.249134050000000, 0.311958940000000, -2.156835560000000 ]- # 8 (O) - [ -2.318787990000000, -0.508056030000000, 0.301275520000000 ] - [ -0.484111860000000, -2.322901360000001, -0.410383820000000 ] - [ 0.311958940000000, -0.249134050000000, -2.156835560000000 ]- # 9 (Ge) - [ 4.164916870000000, -0.002287600000000, 0.000000000000000 ] - [ 0.002287600000000, 4.164916870000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.578332670000000 ]- # 10 (Ge) - [ 4.164916870000000, -0.002287600000000, 0.000000000000000 ] - [ 0.002287600000000, 4.164916870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.578332670000000 ]- # 11 (Hf) - [ 5.118461830000000, 0.050175960000000, 0.000000000000000 ] - [ -0.050175960000000, 5.118461830000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 5.049009550000000 ]- # 12 (Hf) - [ 5.118461830000000, 0.050175960000000, 0.000000000000000 ] - [ -0.050175960000000, 5.118461830000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.049009550000000 ]dielectric_constant: - [ 4.791670400000000, 0.000001180000000, 0.000000000000000 ] - [ -0.000001180000000, 4.791670400000000, 0.000000000000000 ] - 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