# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0b7d2548-4b26-4ad9-9cb4-033c30d23693/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 HfSO / P2_13 (198) / materials id 7787](https://mdr.nims.go.jp/datasets/9304b354-a1b0-4f31-85e1-cc6da3c09f83) ## 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: "P2_13" number: 198 Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.629450480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.629450480000000, 0.000000000000000 ] # b - 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symbol: Hf # 10 coordinates: [ 0.820206680000000, 0.179793320000000, 0.679793320000000 ] mass: 178.490000 - symbol: Hf # 11 coordinates: [ 0.179793320000000, 0.679793320000000, 0.820206680000000 ] mass: 178.490000 - symbol: Hf # 12 coordinates: [ 0.320206680000000, 0.320206680000000, 0.320206680000000 ] mass: 178.490000 reciprocal_lattice: # without 2pi - [ 0.177637231831552, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.177637231831552, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.177637231831552 ] # c*unit_cell: lattice: - [ 5.629450480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.629450480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.629450480000000 ] # c points: - symbol: O # 1 coordinates: [ 0.405526390000000, 0.594473610000000, 0.094473610000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.594473610000000, 0.094473610000000, 0.405526390000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.905526390000000, 0.905526390000000, 0.905526390000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.094473610000000, 0.405526390000000, 0.594473610000000 ] mass: 15.999400 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.917212200000000, 0.417212200000000, 0.082787800000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.082787800000000, 0.917212200000000, 0.417212200000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.417212200000000, 0.082787800000000, 0.917212200000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.582787800000000, 0.582787800000000, 0.582787800000000 ] mass: 32.065000 reduced_to: 8 - symbol: Hf # 9 coordinates: [ 0.679793320000000, 0.820206680000000, 0.179793320000000 ] mass: 178.490000 reduced_to: 9 - symbol: Hf # 10 coordinates: [ 0.820206680000000, 0.179793320000000, 0.679793320000000 ] mass: 178.490000 reduced_to: 10 - symbol: Hf # 11 coordinates: [ 0.179793320000000, 0.679793320000000, 0.820206680000000 ] mass: 178.490000 reduced_to: 11 - 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symbol: Hf # 70 coordinates: [ 0.839896660000000, 0.410103340000000, 0.589896660000000 ] mass: 178.490000 reduced_to: 65 - symbol: Hf # 71 coordinates: [ 0.339896660000000, 0.910103340000000, 0.589896660000000 ] mass: 178.490000 reduced_to: 65 - symbol: Hf # 72 coordinates: [ 0.839896660000000, 0.910103340000000, 0.589896660000000 ] mass: 178.490000 reduced_to: 65 - symbol: Hf # 73 coordinates: [ 0.410103340000000, 0.089896660000000, 0.339896660000000 ] mass: 178.490000 reduced_to: 73 - symbol: Hf # 74 coordinates: [ 0.910103340000000, 0.089896660000000, 0.339896660000000 ] mass: 178.490000 reduced_to: 73 - symbol: Hf # 75 coordinates: [ 0.410103340000000, 0.589896660000000, 0.339896660000000 ] mass: 178.490000 reduced_to: 73 - symbol: Hf # 76 coordinates: [ 0.910103340000000, 0.589896660000000, 0.339896660000000 ] mass: 178.490000 reduced_to: 73 - symbol: Hf # 77 coordinates: [ 0.410103340000000, 0.089896660000000, 0.839896660000000 ] mass: 178.490000 reduced_to: 73 - symbol: Hf # 78 coordinates: [ 0.910103340000000, 0.089896660000000, 0.839896660000000 ] mass: 178.490000 reduced_to: 73 - symbol: Hf # 79 coordinates: [ 0.410103340000000, 0.589896660000000, 0.839896660000000 ] mass: 178.490000 reduced_to: 73 - symbol: Hf # 80 coordinates: [ 0.910103340000000, 0.589896660000000, 0.839896660000000 ] mass: 178.490000 reduced_to: 73 - symbol: Hf # 81 coordinates: [ 0.089896660000000, 0.339896660000000, 0.410103340000000 ] mass: 178.490000 reduced_to: 81 - symbol: Hf # 82 coordinates: [ 0.589896660000000, 0.339896660000000, 0.410103340000000 ] mass: 178.490000 reduced_to: 81 - symbol: Hf # 83 coordinates: [ 0.089896660000000, 0.839896660000000, 0.410103340000000 ] mass: 178.490000 reduced_to: 81 - symbol: Hf # 84 coordinates: [ 0.589896660000000, 0.839896660000000, 0.410103340000000 ] mass: 178.490000 reduced_to: 81 - symbol: Hf # 85 coordinates: [ 0.089896660000000, 0.339896660000000, 0.910103340000000 ] mass: 178.490000 reduced_to: 81 - symbol: Hf # 86 coordinates: [ 0.589896660000000, 0.339896660000000, 0.910103340000000 ] mass: 178.490000 reduced_to: 81 - symbol: Hf # 87 coordinates: [ 0.089896660000000, 0.839896660000000, 0.910103340000000 ] mass: 178.490000 reduced_to: 81 - symbol: Hf # 88 coordinates: [ 0.589896660000000, 0.839896660000000, 0.910103340000000 ] mass: 178.490000 reduced_to: 81 - symbol: Hf # 89 coordinates: [ 0.160103340000000, 0.160103340000000, 0.160103340000000 ] mass: 178.490000 reduced_to: 89 - symbol: Hf # 90 coordinates: [ 0.660103340000000, 0.160103340000000, 0.160103340000000 ] mass: 178.490000 reduced_to: 89 - symbol: Hf # 91 coordinates: [ 0.160103340000000, 0.660103340000000, 0.160103340000000 ] mass: 178.490000 reduced_to: 89 - symbol: Hf # 92 coordinates: [ 0.660103340000000, 0.660103340000000, 0.160103340000000 ] mass: 178.490000 reduced_to: 89 - symbol: Hf # 93 coordinates: [ 0.160103340000000, 0.160103340000000, 0.660103340000000 ] mass: 178.490000 reduced_to: 89 - symbol: Hf # 94 coordinates: [ 0.660103340000000, 0.160103340000000, 0.660103340000000 ] mass: 178.490000 reduced_to: 89 - symbol: Hf # 95 coordinates: [ 0.160103340000000, 0.660103340000000, 0.660103340000000 ] mass: 178.490000 reduced_to: 89 - symbol: Hf # 96 coordinates: [ 0.660103340000000, 0.660103340000000, 0.660103340000000 ] mass: 178.490000 reduced_to: 89born_effective_charge:- # 1 (O) - [ -3.024581840000000, -0.696654920000000, -0.667466560000000 ] - [ -0.667466560000000, -3.024581840000000, 0.696654920000000 ] - [ -0.696654920000000, 0.667466560000000, -3.024581840000000 ]- # 2 (O) - [ -3.024581840000000, 0.696654920000000, -0.667466560000000 ] - [ 0.667466560000000, -3.024581840000000, -0.696654920000000 ] - [ -0.696654920000000, -0.667466560000000, -3.024581840000000 ]- # 3 (O) - [ -3.024581840000000, 0.696654920000000, 0.667466560000000 ] - [ 0.667466560000000, -3.024581840000000, 0.696654920000000 ] - [ 0.696654920000000, 0.667466560000000, -3.024581840000000 ]- # 4 (O) - [ -3.024581840000000, -0.696654920000000, 0.667466560000000 ] - [ -0.667466560000000, -3.024581840000000, -0.696654920000000 ] - [ 0.696654920000000, -0.667466560000000, -3.024581840000000 ]- # 5 (S) - [ -2.038079790000000, 0.203102750000000, 0.011889720000000 ] - [ -0.011889720000000, -2.038079800000000, -0.203102750000000 ] - [ -0.203102750000000, 0.011889720000000, -2.038079790000000 ]- # 6 (S) - [ -2.038079790000000, -0.203102750000000, 0.011889720000000 ] - [ 0.011889720000000, -2.038079800000000, 0.203102750000000 ] - [ -0.203102750000000, -0.011889720000000, -2.038079790000000 ]- # 7 (S) - [ -2.038079790000000, -0.203102750000000, -0.011889720000000 ] - [ 0.011889720000000, -2.038079800000000, -0.203102750000000 ] - [ 0.203102750000000, 0.011889720000000, -2.038079790000000 ]- # 8 (S) - [ -2.038079790000000, 0.203102750000000, -0.011889720000000 ] - [ -0.011889720000000, -2.038079800000000, 0.203102750000000 ] - [ 0.203102750000000, -0.011889720000000, -2.038079790000000 ]- # 9 (Hf) - [ 5.062661630000000, 0.133739020000000, -0.303431100000000 ] - [ 0.303431100000000, 5.062661630000000, 0.133739020000000 ] - [ -0.133739020000000, 0.303431100000000, 5.062661630000000 ]- # 10 (Hf) - [ 5.062661630000000, 0.133739020000000, 0.303431100000000 ] - [ 0.303431100000000, 5.062661630000000, -0.133739020000000 ] - [ 0.133739020000000, -0.303431100000000, 5.062661630000000 ]- # 11 (Hf) - 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