# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/07d82b6c-95d3-4477-9f93-684b07c63d92/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 K2PAu / Cmcm (63) / materials id 9687](https://mdr.nims.go.jp/datasets/d7ad7aa7-2355-4c55-8b6f-226b8d76dc8e) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.881847960000000, -3.662393695000000, 0.000000000000000 ] # a - [ 4.881847960000000, 3.662393695000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.186644280000000 ] # c points: - symbol: P # 1 coordinates: [ 0.747896770000000, 0.252103230000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.252103230000000, 0.747896770000000, 0.250000000000000 ] mass: 30.973762 - symbol: K # 3 coordinates: [ 0.681407470000000, 0.973169890000000, 0.250000000000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.318592530000000, 0.026830110000000, 0.750000000000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.973169890000000, 0.681407470000000, 0.750000000000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.026830110000000, 0.318592530000000, 0.250000000000000 ] mass: 39.098300 - symbol: Au # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.102420231866459, -0.136522733938357, 0.000000000000000 ] # a* - [ 0.102420231866459, 0.136522733938357, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.161638515929026 ] # c*unit_cell: lattice: - [ 9.763695920000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.324787390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.186644280000000 ] # c points: - symbol: P # 1 coordinates: [ 0.500000000000000, 0.752103230000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.500000000000000, 0.247896770000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.000000000000000, 0.252103230000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.000000000000000, 0.747896770000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 2 - symbol: K # 5 coordinates: [ 0.827288680000000, 0.145881210000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.172711320000000, 0.854118790000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.827288680000000, 0.854118790000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.172711320000000, 0.145881210000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.327288680000000, 0.645881210000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 10 coordinates: [ 0.672711320000000, 0.354118790000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 11 coordinates: [ 0.327288680000000, 0.354118790000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 12 coordinates: [ 0.672711320000000, 0.645881210000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 8 - symbol: Au # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 14 - symbol: Au # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 14supercell: lattice: - [ 19.527391840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.649574780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.373288560000001 ] # c points: - symbol: P # 1 coordinates: [ 0.250000000000000, 0.376051615000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.750000000000000, 0.376051615000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.250000000000000, 0.876051615000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.750000000000000, 0.876051615000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.250000000000000, 0.376051615000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 6 coordinates: [ 0.750000000000000, 0.376051615000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 7 coordinates: [ 0.250000000000000, 0.876051615000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 8 coordinates: [ 0.750000000000000, 0.876051615000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 9 coordinates: [ 0.250000000000000, 0.123948385000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.750000000000000, 0.123948385000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.250000000000000, 0.623948385000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.750000000000000, 0.623948385000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 13 coordinates: [ 0.250000000000000, 0.123948385000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 14 coordinates: [ 0.750000000000000, 0.123948385000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 9 - 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symbol: K # 33 coordinates: [ 0.413644340000000, 0.072940605000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 34 coordinates: [ 0.913644340000000, 0.072940605000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 35 coordinates: [ 0.413644340000000, 0.572940605000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 36 coordinates: [ 0.913644340000000, 0.572940605000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 37 coordinates: [ 0.413644340000000, 0.072940605000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 38 coordinates: [ 0.913644340000000, 0.072940605000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 39 coordinates: [ 0.413644340000000, 0.572940605000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 40 coordinates: [ 0.913644340000000, 0.572940605000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 41 coordinates: [ 0.086355660000000, 0.427059395000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 42 coordinates: [ 0.586355660000000, 0.427059395000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 43 coordinates: [ 0.086355660000000, 0.927059395000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 44 coordinates: [ 0.586355660000000, 0.927059395000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 45 coordinates: [ 0.086355660000000, 0.427059395000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 46 coordinates: [ 0.586355660000000, 0.427059395000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 47 coordinates: [ 0.086355660000000, 0.927059395000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 48 coordinates: [ 0.586355660000000, 0.927059395000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 49 coordinates: [ 0.413644340000000, 0.427059395000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 50 coordinates: [ 0.913644340000000, 0.427059395000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 49 - 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symbol: K # 60 coordinates: [ 0.586355660000000, 0.572940605000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 61 coordinates: [ 0.086355660000000, 0.072940605000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 62 coordinates: [ 0.586355660000000, 0.072940605000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 63 coordinates: [ 0.086355660000000, 0.572940605000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 64 coordinates: [ 0.586355660000000, 0.572940605000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 65 coordinates: [ 0.163644340000000, 0.322940605000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 66 coordinates: [ 0.663644340000000, 0.322940605000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 67 coordinates: [ 0.163644340000000, 0.822940605000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 68 coordinates: [ 0.663644340000000, 0.822940605000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 69 coordinates: [ 0.163644340000000, 0.322940605000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 70 coordinates: [ 0.663644340000000, 0.322940605000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 71 coordinates: [ 0.163644340000000, 0.822940605000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 72 coordinates: [ 0.663644340000000, 0.822940605000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 73 coordinates: [ 0.336355660000000, 0.177059395000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 74 coordinates: [ 0.836355660000000, 0.177059395000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 75 coordinates: [ 0.336355660000000, 0.677059395000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 76 coordinates: [ 0.836355660000000, 0.677059395000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 77 coordinates: [ 0.336355660000000, 0.177059395000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 78 coordinates: [ 0.836355660000000, 0.177059395000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 79 coordinates: [ 0.336355660000000, 0.677059395000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 80 coordinates: [ 0.836355660000000, 0.677059395000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 81 coordinates: [ 0.163644340000000, 0.177059395000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 82 coordinates: [ 0.663644340000000, 0.177059395000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 83 coordinates: [ 0.163644340000000, 0.677059395000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 84 coordinates: [ 0.663644340000000, 0.677059395000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 85 coordinates: [ 0.163644340000000, 0.177059395000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 86 coordinates: [ 0.663644340000000, 0.177059395000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 87 coordinates: [ 0.163644340000000, 0.677059395000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 88 coordinates: [ 0.663644340000000, 0.677059395000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 89 coordinates: [ 0.336355660000000, 0.322940605000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 90 coordinates: [ 0.836355660000000, 0.322940605000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 91 coordinates: [ 0.336355660000000, 0.822940605000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 92 coordinates: [ 0.836355660000000, 0.822940605000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 93 coordinates: [ 0.336355660000000, 0.322940605000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 94 coordinates: [ 0.836355660000000, 0.322940605000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 95 coordinates: [ 0.336355660000000, 0.822940605000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 96 coordinates: [ 0.836355660000000, 0.822940605000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 57 - symbol: Au # 97 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 98 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 99 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 100 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 101 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 102 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 103 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 104 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 105 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 106 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 107 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 108 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 109 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 110 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 111 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 112 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 113 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 114 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 115 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 116 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 117 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 118 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 119 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 120 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 121 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 122 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 123 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 124 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 125 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 126 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 127 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 128 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 105born_effective_charge:- # 1 (P) - [ -1.385521670000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.625800440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.652531930000000 ]- # 2 (P) - [ -1.385521670000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.625800440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.652531930000000 ]- # 3 (K) - [ 1.199730270000000, 0.147028190000000, 0.000000000000000 ] - [ 0.272027450000000, 1.129795300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.141210690000000 ]- # 4 (K) - [ 1.199730270000000, 0.147028190000000, 0.000000000000000 ] - [ 0.272027450000000, 1.129795300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.141210690000000 ]- # 5 (K) - [ 1.199730270000000, -0.147028190000000, 0.000000000000000 ] - [ -0.272027450000000, 1.129795300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.141210690000000 ]- # 6 (K) - [ 1.199730270000000, -0.147028190000000, 0.000000000000000 ] - [ -0.272027450000000, 1.129795300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.141210690000000 ]- # 7 (Au) - 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