# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/30b818ff-55bf-4a4c-8b70-3e9f0805376f/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 Ar / P6_3/mmc (194) / materials id 568145](https://mdr.nims.go.jp/datasets/8c34a3d0-854b-4aae-be31-5b0a471ad3da) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.980151060000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.990075530000000, 3.446911930000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.514764550000000 ] # c points: - symbol: Ar # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 39.948000 - symbol: Ar # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 39.948000 reciprocal_lattice: # without 2pi - [ 0.251246745393628, 0.145057376038035, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.290114752076071, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.153497489022838 ] # c*unit_cell: lattice: - [ 3.980151060000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.990075530000000, 3.446911930000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.514764550000000 ] # c points: - symbol: Ar # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 39.948000 reduced_to: 2supercell: lattice: - [ 19.900755300000000, 0.000000000000000, 0.000000000000000 ] # a - [ -9.950377650000000, 17.234559650000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.544293650000000 ] # c points: - symbol: Ar # 1 coordinates: [ 0.066666666000000, 0.133333334000000, 0.083333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 2 coordinates: [ 0.266666666000000, 0.133333334000000, 0.083333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 3 coordinates: [ 0.466666666000000, 0.133333334000000, 0.083333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 4 coordinates: [ 0.666666666000000, 0.133333334000000, 0.083333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 5 coordinates: [ 0.866666666000000, 0.133333334000000, 0.083333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 6 coordinates: [ 0.066666666000000, 0.333333334000000, 0.083333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 7 coordinates: [ 0.266666666000000, 0.333333334000000, 0.083333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 8 coordinates: [ 0.466666666000000, 0.333333334000000, 0.083333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 9 coordinates: [ 0.666666666000000, 0.333333334000000, 0.083333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 10 coordinates: [ 0.866666666000000, 0.333333334000000, 0.083333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 11 coordinates: [ 0.066666666000000, 0.533333334000000, 0.083333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 12 coordinates: [ 0.266666666000000, 0.533333334000000, 0.083333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 13 coordinates: [ 0.466666666000000, 0.533333334000000, 0.083333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 14 coordinates: [ 0.666666666000000, 0.533333334000000, 0.083333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 15 coordinates: [ 0.866666666000000, 0.533333334000000, 0.083333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 16 coordinates: [ 0.066666666000000, 0.733333334000000, 0.083333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 17 coordinates: [ 0.266666666000000, 0.733333334000000, 0.083333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 18 coordinates: [ 0.466666666000000, 0.733333334000000, 0.083333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 19 coordinates: [ 0.666666666000000, 0.733333334000000, 0.083333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 20 coordinates: [ 0.866666666000000, 0.733333334000000, 0.083333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 21 coordinates: [ 0.066666666000000, 0.933333334000000, 0.083333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 22 coordinates: [ 0.266666666000000, 0.933333334000000, 0.083333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 23 coordinates: [ 0.466666666000000, 0.933333334000000, 0.083333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 24 coordinates: [ 0.666666666000000, 0.933333334000000, 0.083333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 25 coordinates: [ 0.866666666000000, 0.933333334000000, 0.083333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 26 coordinates: [ 0.066666666000000, 0.133333334000000, 0.416666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 27 coordinates: [ 0.266666666000000, 0.133333334000000, 0.416666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 28 coordinates: [ 0.466666666000000, 0.133333334000000, 0.416666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 29 coordinates: [ 0.666666666000000, 0.133333334000000, 0.416666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 30 coordinates: [ 0.866666666000000, 0.133333334000000, 0.416666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 31 coordinates: [ 0.066666666000000, 0.333333334000000, 0.416666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 32 coordinates: [ 0.266666666000000, 0.333333334000000, 0.416666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 33 coordinates: [ 0.466666666000000, 0.333333334000000, 0.416666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 34 coordinates: [ 0.666666666000000, 0.333333334000000, 0.416666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 35 coordinates: [ 0.866666666000000, 0.333333334000000, 0.416666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 36 coordinates: [ 0.066666666000000, 0.533333334000000, 0.416666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 37 coordinates: [ 0.266666666000000, 0.533333334000000, 0.416666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 38 coordinates: [ 0.466666666000000, 0.533333334000000, 0.416666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 39 coordinates: [ 0.666666666000000, 0.533333334000000, 0.416666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 40 coordinates: [ 0.866666666000000, 0.533333334000000, 0.416666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 41 coordinates: [ 0.066666666000000, 0.733333334000000, 0.416666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 42 coordinates: [ 0.266666666000000, 0.733333334000000, 0.416666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 43 coordinates: [ 0.466666666000000, 0.733333334000000, 0.416666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 44 coordinates: [ 0.666666666000000, 0.733333334000000, 0.416666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 45 coordinates: [ 0.866666666000000, 0.733333334000000, 0.416666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 46 coordinates: [ 0.066666666000000, 0.933333334000000, 0.416666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 47 coordinates: [ 0.266666666000000, 0.933333334000000, 0.416666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 48 coordinates: [ 0.466666666000000, 0.933333334000000, 0.416666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 49 coordinates: [ 0.666666666000000, 0.933333334000000, 0.416666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 50 coordinates: [ 0.866666666000000, 0.933333334000000, 0.416666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 51 coordinates: [ 0.066666666000000, 0.133333334000000, 0.750000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 52 coordinates: [ 0.266666666000000, 0.133333334000000, 0.750000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 53 coordinates: [ 0.466666666000000, 0.133333334000000, 0.750000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 54 coordinates: [ 0.666666666000000, 0.133333334000000, 0.750000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 55 coordinates: [ 0.866666666000000, 0.133333334000000, 0.750000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 56 coordinates: [ 0.066666666000000, 0.333333334000000, 0.750000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 57 coordinates: [ 0.266666666000000, 0.333333334000000, 0.750000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 58 coordinates: [ 0.466666666000000, 0.333333334000000, 0.750000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 59 coordinates: [ 0.666666666000000, 0.333333334000000, 0.750000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 60 coordinates: [ 0.866666666000000, 0.333333334000000, 0.750000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 61 coordinates: [ 0.066666666000000, 0.533333334000000, 0.750000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 62 coordinates: [ 0.266666666000000, 0.533333334000000, 0.750000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 63 coordinates: [ 0.466666666000000, 0.533333334000000, 0.750000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 64 coordinates: [ 0.666666666000000, 0.533333334000000, 0.750000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 65 coordinates: [ 0.866666666000000, 0.533333334000000, 0.750000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 66 coordinates: [ 0.066666666000000, 0.733333334000000, 0.750000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 67 coordinates: [ 0.266666666000000, 0.733333334000000, 0.750000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 68 coordinates: [ 0.466666666000000, 0.733333334000000, 0.750000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 69 coordinates: [ 0.666666666000000, 0.733333334000000, 0.750000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 70 coordinates: [ 0.866666666000000, 0.733333334000000, 0.750000000000000 ] mass: 39.948000 reduced_to: 1 - 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symbol: Ar # 80 coordinates: [ 0.933333334000000, 0.066666666000000, 0.250000000000000 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 81 coordinates: [ 0.133333334000000, 0.266666666000000, 0.250000000000000 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 82 coordinates: [ 0.333333334000000, 0.266666666000000, 0.250000000000000 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 83 coordinates: [ 0.533333334000000, 0.266666666000000, 0.250000000000000 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 84 coordinates: [ 0.733333334000000, 0.266666666000000, 0.250000000000000 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 85 coordinates: [ 0.933333334000000, 0.266666666000000, 0.250000000000000 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 86 coordinates: [ 0.133333334000000, 0.466666666000000, 0.250000000000000 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 87 coordinates: [ 0.333333334000000, 0.466666666000000, 0.250000000000000 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 88 coordinates: [ 0.533333334000000, 0.466666666000000, 0.250000000000000 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 89 coordinates: [ 0.733333334000000, 0.466666666000000, 0.250000000000000 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 90 coordinates: [ 0.933333334000000, 0.466666666000000, 0.250000000000000 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 91 coordinates: [ 0.133333334000000, 0.666666666000000, 0.250000000000000 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 92 coordinates: [ 0.333333334000000, 0.666666666000000, 0.250000000000000 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 93 coordinates: [ 0.533333334000000, 0.666666666000000, 0.250000000000000 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 94 coordinates: [ 0.733333334000000, 0.666666666000000, 0.250000000000000 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 95 coordinates: [ 0.933333334000000, 0.666666666000000, 0.250000000000000 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 96 coordinates: [ 0.133333334000000, 0.866666666000000, 0.250000000000000 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 97 coordinates: [ 0.333333334000000, 0.866666666000000, 0.250000000000000 ] mass: 39.948000 reduced_to: 76 - 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symbol: Ar # 125 coordinates: [ 0.933333334000000, 0.866666666000000, 0.583333333333333 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 126 coordinates: [ 0.133333334000000, 0.066666666000000, 0.916666666666667 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 127 coordinates: [ 0.333333334000000, 0.066666666000000, 0.916666666666667 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 128 coordinates: [ 0.533333334000000, 0.066666666000000, 0.916666666666667 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 129 coordinates: [ 0.733333334000000, 0.066666666000000, 0.916666666666667 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 130 coordinates: [ 0.933333334000000, 0.066666666000000, 0.916666666666667 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 131 coordinates: [ 0.133333334000000, 0.266666666000000, 0.916666666666667 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 132 coordinates: [ 0.333333334000000, 0.266666666000000, 0.916666666666667 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 133 coordinates: [ 0.533333334000000, 0.266666666000000, 0.916666666666667 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 134 coordinates: [ 0.733333334000000, 0.266666666000000, 0.916666666666667 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 135 coordinates: [ 0.933333334000000, 0.266666666000000, 0.916666666666667 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 136 coordinates: [ 0.133333334000000, 0.466666666000000, 0.916666666666667 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 137 coordinates: [ 0.333333334000000, 0.466666666000000, 0.916666666666667 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 138 coordinates: [ 0.533333334000000, 0.466666666000000, 0.916666666666667 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 139 coordinates: [ 0.733333334000000, 0.466666666000000, 0.916666666666667 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 140 coordinates: [ 0.933333334000000, 0.466666666000000, 0.916666666666667 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 141 coordinates: [ 0.133333334000000, 0.666666666000000, 0.916666666666667 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 142 coordinates: [ 0.333333334000000, 0.666666666000000, 0.916666666666667 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 143 coordinates: [ 0.533333334000000, 0.666666666000000, 0.916666666666667 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 144 coordinates: [ 0.733333334000000, 0.666666666000000, 0.916666666666667 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 145 coordinates: [ 0.933333334000000, 0.666666666000000, 0.916666666666667 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 146 coordinates: [ 0.133333334000000, 0.866666666000000, 0.916666666666667 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 147 coordinates: [ 0.333333334000000, 0.866666666000000, 0.916666666666667 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 148 coordinates: [ 0.533333334000000, 0.866666666000000, 0.916666666666667 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 149 coordinates: [ 0.733333334000000, 0.866666666000000, 0.916666666666667 ] mass: 39.948000 reduced_to: 76 - symbol: Ar # 150 coordinates: [ 0.933333334000000, 0.866666666000000, 0.916666666666667 ] mass: 39.948000 reduced_to: 76born_effective_charge:- # 1 (Ar) - 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