# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fb34b393-52dd-4bb8-94c2-5f7f12353e78/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 ZnPtF6 / R-3 (148) / materials id 8256](https://mdr.nims.go.jp/datasets/31a9029d-83a0-4ae3-bd7a-8c1121f1d810) ## 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: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.499836936666669, 1.443281523333332, 4.584835853333328 ] # a - [ -2.499836933333331, 1.443281533333332, 4.584835853333328 ] # b - [ -0.000000003333331, -2.886563056666668, 4.584835853333328 ] # c points: - symbol: F # 1 coordinates: [ 0.758168620000000, 0.392989680000000, 0.095960160000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.392989690000000, 0.095960150000000, 0.758168620000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.904039840000000, 0.241831380000001, 0.607010310000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.607010310000000, 0.904039840000001, 0.241831380000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.241831380000000, 0.607010310000001, 0.904039840000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.095960160000000, 0.758168610000000, 0.392989690000000 ] mass: 18.998403 - symbol: Zn # 7 coordinates: [ 0.500000000000000, 0.500000010000001, 0.500000000000000 ] mass: 65.380000 - symbol: Pt # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ 0.200013046281912, 0.115477585669495, 0.072703438900869 ] # a* - [ -0.200013045819971, 0.115477586131435, 0.072703438900869 ] # b* - [ -0.000000000461940, -0.230955171800930, 0.072703438900869 ] # c*unit_cell: lattice: - [ 4.999673870000000, -0.000000010000000, 0.000000000000000 ] # a - [ -2.499836930000000, 4.329844590000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.754507560000000 ] # c points: - symbol: F # 1 coordinates: [ 0.675795800000000, 0.986412660000000, 0.082372820000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.310616870000000, 0.324204200000000, 0.082372820000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.653079330000000, 0.643950200000000, 0.250960510000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.356049800000000, 0.009129130000000, 0.250960510000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.990870870000000, 0.346920670000000, 0.250960510000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.013587340000000, 0.689383130000000, 0.082372820000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.342462460000000, 0.319745990000000, 0.415706160000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.977283530000000, 0.657537540000000, 0.415706160000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.319745990000000, 0.977283530000000, 0.584293840000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.022716470000000, 0.342462460000000, 0.584293840000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.657537540000000, 0.680254010000000, 0.584293840000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.680254010000000, 0.022716470000000, 0.415706160000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.009129130000000, 0.653079330000000, 0.749039490000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.643950200000000, 0.990870870000000, 0.749039490000000 ] mass: 18.998403 reduced_to: 2 - 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symbol: Pt # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 22supercell: lattice: - [ 9.999347739999999, -0.000000020000000, 0.000000000000000 ] # a - [ -4.999673860000000, 8.659689180000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.754507560000000 ] # c points: - symbol: F # 1 coordinates: [ 0.337897900000000, 0.493206330000000, 0.082372820000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.837897900000000, 0.493206330000000, 0.082372820000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.337897900000000, 0.993206330000000, 0.082372820000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.837897900000000, 0.993206330000000, 0.082372820000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.155308435000000, 0.162102100000000, 0.082372820000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.655308435000000, 0.162102100000000, 0.082372820000000 ] mass: 18.998403 reduced_to: 5 - 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symbol: F # 61 coordinates: [ 0.344691565000000, 0.337897900000000, 0.917627180000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 62 coordinates: [ 0.844691565000000, 0.337897900000000, 0.917627180000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 63 coordinates: [ 0.344691565000000, 0.837897900000000, 0.917627180000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 64 coordinates: [ 0.844691565000000, 0.837897900000000, 0.917627180000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 65 coordinates: [ 0.162102100000000, 0.006793670000000, 0.917627180000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 66 coordinates: [ 0.662102100000000, 0.006793670000000, 0.917627180000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 67 coordinates: [ 0.162102100000000, 0.506793670000000, 0.917627180000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 68 coordinates: [ 0.662102100000000, 0.506793670000000, 0.917627180000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 69 coordinates: [ 0.173460335000000, 0.178024900000000, 0.749039490000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 70 coordinates: [ 0.673460335000000, 0.178024900000000, 0.749039490000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 71 coordinates: [ 0.173460335000000, 0.678024900000000, 0.749039490000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 72 coordinates: [ 0.673460335000000, 0.678024900000000, 0.749039490000000 ] mass: 18.998403 reduced_to: 21 - symbol: Zn # 73 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 74 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 75 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 65.380000 reduced_to: 73 - symbol: Pt # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 85born_effective_charge:- # 1 (F) - [ -1.307056940000000, -0.226773310000000, 0.719272560000000 ] - [ -0.242129020000000, -0.544558370000000, 0.253407350000000 ] - [ 0.726788430000000, 0.191724510000000, -0.971805170000000 ]- # 2 (F) - [ -0.532142347668360, -0.205268129111667, -0.140179077771732 ] - [ -0.220623837830744, -1.319472962331640, -0.749611983596193 ] - [ -0.197355918392643, -0.725279499124748, -0.971805170000000 ]- # 3 (F) - [ -0.938223677351112, 0.455075003638478, -0.579093482228269 ] - [ 0.439719293335243, -0.913391632648889, 0.496204633596193 ] - [ -0.529432511607357, 0.533554989124748, -0.971805169999999 ]- # 4 (F) - [ -0.532142347668360, -0.205268129111667, -0.140179077771732 ] - [ -0.220623837830744, -1.319472962331640, -0.749611983596193 ] - [ -0.197355918392643, -0.725279499124748, -0.971805170000000 ]- # 5 (F) - [ -1.307056940000000, -0.226773310000000, 0.719272560000000 ] - [ -0.242129020000000, -0.544558370000000, 0.253407350000000 ] - [ 0.726788430000000, 0.191724510000000, -0.971805170000000 ]- # 6 (F) - [ -0.938223677351112, 0.455075003638478, -0.579093482228269 ] - [ 0.439719293335243, -0.913391632648889, 0.496204633596193 ] - [ -0.529432511607357, 0.533554989124748, -0.971805169999999 ]- # 7 (Zn) - [ 2.577015680000000, 0.429131940000000, 0.000000000000000 ] - [ -0.429131950000000, 2.577015680000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.889613380000000 ]- # 8 (Pt) - [ 2.977830250000000, -0.475199070000000, -0.000000000000000 ] - [ 0.475199080000000, 2.977830260000001, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.941217660000000 ]dielectric_constant: - [ 3.264573890000000, -0.000000630000000, 0.000000000000000 ] - [ 0.000000630000000, 3.264573890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.464838370000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000200013, 0.0000000000000000 ] forces: - [ -0.1507124300000000, -0.0122833900000000, 0.0920630100000000 ] - [ 0.0011256800000000, 0.0002483300000000, -0.0000140800000000 ] - 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