# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b0c44075-18fa-4a58-a064-f1eb5e2ca76d/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 Ho2SeO2 / P-3m1 (164) / materials id 13974](https://mdr.nims.go.jp/datasets/0a2dba8a-c0a5-4c0b-9062-e47bac93f325) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.774251120000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.887125560000000, 3.268597349999999, 0.000000000000000 ] # b - 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symbol: O # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.625839310000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.374160690000000 ] mass: 15.999400 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 3 - symbol: Ho # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.290947020000000 ] mass: 164.930320 reduced_to: 4 - symbol: Ho # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.709052980000000 ] mass: 164.930320 reduced_to: 5supercell: lattice: - [ 11.322753360000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.661376680000000, 9.805792049999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.420610900000000 ] # c points: - symbol: O # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.312919655000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.312919655000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.312919655000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.312919655000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.312919655000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.312919655000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.312919655000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.312919655000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.312919655000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.812919655000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.812919655000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: Ho # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.145473510000000 ] mass: 164.930320 reduced_to: 55 - symbol: Ho # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.145473510000000 ] mass: 164.930320 reduced_to: 55 - symbol: Ho # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.145473510000000 ] mass: 164.930320 reduced_to: 55 - symbol: Ho # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.145473510000000 ] mass: 164.930320 reduced_to: 55 - symbol: Ho # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.145473510000000 ] mass: 164.930320 reduced_to: 55 - symbol: Ho # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.145473510000000 ] mass: 164.930320 reduced_to: 55 - symbol: Ho # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.145473510000000 ] mass: 164.930320 reduced_to: 55 - symbol: Ho # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.645473510000000 ] mass: 164.930320 reduced_to: 55 - symbol: Ho # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.645473510000000 ] mass: 164.930320 reduced_to: 55 - 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symbol: Ho # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.854526490000000 ] mass: 164.930320 reduced_to: 73 - symbol: Ho # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.854526490000000 ] mass: 164.930320 reduced_to: 73 - symbol: Ho # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.854526490000000 ] mass: 164.930320 reduced_to: 73 - symbol: Ho # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.854526490000000 ] mass: 164.930320 reduced_to: 73 - symbol: Ho # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.854526490000000 ] mass: 164.930320 reduced_to: 73 - symbol: Ho # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.854526490000000 ] mass: 164.930320 reduced_to: 73 - symbol: Ho # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.854526490000000 ] mass: 164.930320 reduced_to: 73born_effective_charge:- # 1 (O) - [ -2.651960980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.651960980000000, 0.000000000000000 ] - 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