# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ce7ec349-ec8b-49fb-887d-41bc498066d1/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 K3Ge4Au / Pmmn (59) / materials id 17112](https://mdr.nims.go.jp/datasets/a8e5f750-365b-4e46-850d-c97ee79c6566) ## 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: "Pmmn" number: 59 Hall_symbol: "P 2 2ab -1ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.481991980000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.016030570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.085854190000000 ] # c points: - symbol: K # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.431324380000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.568675620000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.000000000000000, 0.238483420000000, 0.172155220000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.000000000000000, 0.761516580000000, 0.172155220000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.500000000000000, 0.261516580000000, 0.827844780000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.500000000000000, 0.738483420000000, 0.827844780000000 ] mass: 39.098300 - symbol: Ge # 7 coordinates: [ 0.213729940000000, 0.500000000000000, 0.946504270000000 ] mass: 72.640000 - symbol: Ge # 8 coordinates: [ 0.000000000000000, 0.613983890000000, 0.677522790000000 ] mass: 72.640000 - symbol: Ge # 9 coordinates: [ 0.500000000000000, 0.113983890000000, 0.322477210000000 ] mass: 72.640000 - symbol: Ge # 10 coordinates: [ 0.500000000000000, 0.886016110000000, 0.322477210000000 ] mass: 72.640000 - symbol: Ge # 11 coordinates: [ 0.713729940000000, 0.000000000000000, 0.053495730000000 ] mass: 72.640000 - symbol: Ge # 12 coordinates: [ 0.286270060000000, 0.000000000000000, 0.053495730000000 ] mass: 72.640000 - symbol: Ge # 13 coordinates: [ 0.000000000000000, 0.386016110000000, 0.677522790000000 ] mass: 72.640000 - symbol: Ge # 14 coordinates: [ 0.786270060000000, 0.500000000000000, 0.946504270000000 ] mass: 72.640000 - symbol: Au # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.687757280000000 ] mass: 196.966569 - symbol: Au # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.312242720000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.154273563294350, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.083222158446955, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.164315471383319 ] # c*unit_cell: lattice: - [ 6.481991980000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.016030570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.085854190000000 ] # c points: - symbol: K # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.431324380000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.568675620000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.000000000000000, 0.238483420000000, 0.172155220000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.000000000000000, 0.761516580000000, 0.172155220000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.500000000000000, 0.261516580000000, 0.827844780000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.500000000000000, 0.738483420000000, 0.827844780000000 ] mass: 39.098300 reduced_to: 6 - symbol: Ge # 7 coordinates: [ 0.213729940000000, 0.500000000000000, 0.946504270000000 ] mass: 72.640000 reduced_to: 7 - symbol: Ge # 8 coordinates: [ 0.000000000000000, 0.613983890000000, 0.677522790000000 ] mass: 72.640000 reduced_to: 8 - symbol: Ge # 9 coordinates: [ 0.500000000000000, 0.113983890000000, 0.322477210000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.500000000000000, 0.886016110000000, 0.322477210000000 ] mass: 72.640000 reduced_to: 10 - symbol: Ge # 11 coordinates: [ 0.713729940000000, 0.000000000000000, 0.053495730000000 ] mass: 72.640000 reduced_to: 11 - symbol: Ge # 12 coordinates: [ 0.286270060000000, 0.000000000000000, 0.053495730000000 ] mass: 72.640000 reduced_to: 12 - symbol: Ge # 13 coordinates: [ 0.000000000000000, 0.386016110000000, 0.677522790000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 14 coordinates: [ 0.786270060000000, 0.500000000000000, 0.946504270000000 ] mass: 72.640000 reduced_to: 14 - symbol: Au # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.687757280000000 ] mass: 196.966569 reduced_to: 15 - symbol: Au # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.312242720000000 ] mass: 196.966569 reduced_to: 16supercell: lattice: - [ 12.963983960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 24.032061140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.171708380000000 ] # c points: - symbol: K # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.215662190000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.215662190000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.215662190000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.215662190000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.715662190000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.715662190000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.715662190000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.715662190000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.284337810000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.284337810000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.284337810000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.284337810000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.784337810000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.784337810000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.784337810000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.784337810000000 ] mass: 39.098300 reduced_to: 9 - 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symbol: K # 26 coordinates: [ 0.500000000000000, 0.380758290000000, 0.086077610000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 27 coordinates: [ 0.000000000000000, 0.880758290000000, 0.086077610000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 28 coordinates: [ 0.500000000000000, 0.880758290000000, 0.086077610000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 29 coordinates: [ 0.000000000000000, 0.380758290000000, 0.586077610000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 30 coordinates: [ 0.500000000000000, 0.380758290000000, 0.586077610000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 31 coordinates: [ 0.000000000000000, 0.880758290000000, 0.586077610000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 32 coordinates: [ 0.500000000000000, 0.880758290000000, 0.586077610000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 33 coordinates: [ 0.250000000000000, 0.130758290000000, 0.413922390000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 34 coordinates: [ 0.750000000000000, 0.130758290000000, 0.413922390000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 35 coordinates: [ 0.250000000000000, 0.630758290000000, 0.413922390000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 36 coordinates: [ 0.750000000000000, 0.630758290000000, 0.413922390000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 37 coordinates: [ 0.250000000000000, 0.130758290000000, 0.913922390000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 38 coordinates: [ 0.750000000000000, 0.130758290000000, 0.913922390000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 39 coordinates: [ 0.250000000000000, 0.630758290000000, 0.913922390000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 40 coordinates: [ 0.750000000000000, 0.630758290000000, 0.913922390000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 41 coordinates: [ 0.250000000000000, 0.369241710000000, 0.413922390000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 42 coordinates: [ 0.750000000000000, 0.369241710000000, 0.413922390000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 43 coordinates: [ 0.250000000000000, 0.869241710000000, 0.413922390000000 ] mass: 39.098300 reduced_to: 41 - 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symbol: Ge # 80 coordinates: [ 0.750000000000000, 0.943008055000000, 0.661238605000000 ] mass: 72.640000 reduced_to: 73 - symbol: Ge # 81 coordinates: [ 0.356864970000000, 0.000000000000000, 0.026747865000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 82 coordinates: [ 0.856864970000000, 0.000000000000000, 0.026747865000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 83 coordinates: [ 0.356864970000000, 0.500000000000000, 0.026747865000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 84 coordinates: [ 0.856864970000000, 0.500000000000000, 0.026747865000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 85 coordinates: [ 0.356864970000000, 0.000000000000000, 0.526747865000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 86 coordinates: [ 0.856864970000000, 0.000000000000000, 0.526747865000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 87 coordinates: [ 0.356864970000000, 0.500000000000000, 0.526747865000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 88 coordinates: [ 0.856864970000000, 0.500000000000000, 0.526747865000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 89 coordinates: [ 0.143135030000000, 0.000000000000000, 0.026747865000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 90 coordinates: [ 0.643135030000000, 0.000000000000000, 0.026747865000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 91 coordinates: [ 0.143135030000000, 0.500000000000000, 0.026747865000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 92 coordinates: [ 0.643135030000000, 0.500000000000000, 0.026747865000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 93 coordinates: [ 0.143135030000000, 0.000000000000000, 0.526747865000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 94 coordinates: [ 0.643135030000000, 0.000000000000000, 0.526747865000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 95 coordinates: [ 0.143135030000000, 0.500000000000000, 0.526747865000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 96 coordinates: [ 0.643135030000000, 0.500000000000000, 0.526747865000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 97 coordinates: [ 0.000000000000000, 0.193008055000000, 0.338761395000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 98 coordinates: [ 0.500000000000000, 0.193008055000000, 0.338761395000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 99 coordinates: [ 0.000000000000000, 0.693008055000000, 0.338761395000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 100 coordinates: [ 0.500000000000000, 0.693008055000000, 0.338761395000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 101 coordinates: [ 0.000000000000000, 0.193008055000000, 0.838761395000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 102 coordinates: [ 0.500000000000000, 0.193008055000000, 0.838761395000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 103 coordinates: [ 0.000000000000000, 0.693008055000000, 0.838761395000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 104 coordinates: [ 0.500000000000000, 0.693008055000000, 0.838761395000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 105 coordinates: [ 0.393135030000000, 0.250000000000000, 0.473252135000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 106 coordinates: [ 0.893135030000000, 0.250000000000000, 0.473252135000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 107 coordinates: [ 0.393135030000000, 0.750000000000000, 0.473252135000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 108 coordinates: [ 0.893135030000000, 0.750000000000000, 0.473252135000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 109 coordinates: [ 0.393135030000000, 0.250000000000000, 0.973252135000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 110 coordinates: [ 0.893135030000000, 0.250000000000000, 0.973252135000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 111 coordinates: [ 0.393135030000000, 0.750000000000000, 0.973252135000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 112 coordinates: [ 0.893135030000000, 0.750000000000000, 0.973252135000000 ] mass: 72.640000 reduced_to: 105 - symbol: Au # 113 coordinates: [ 0.250000000000000, 0.000000000000000, 0.343878640000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 114 coordinates: [ 0.750000000000000, 0.000000000000000, 0.343878640000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 115 coordinates: [ 0.250000000000000, 0.500000000000000, 0.343878640000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 116 coordinates: [ 0.750000000000000, 0.500000000000000, 0.343878640000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 117 coordinates: [ 0.250000000000000, 0.000000000000000, 0.843878640000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 118 coordinates: [ 0.750000000000000, 0.000000000000000, 0.843878640000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 119 coordinates: [ 0.250000000000000, 0.500000000000000, 0.843878640000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 120 coordinates: [ 0.750000000000000, 0.500000000000000, 0.843878640000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 121 coordinates: [ 0.000000000000000, 0.250000000000000, 0.156121360000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 122 coordinates: [ 0.500000000000000, 0.250000000000000, 0.156121360000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 123 coordinates: [ 0.000000000000000, 0.750000000000000, 0.156121360000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 124 coordinates: [ 0.500000000000000, 0.750000000000000, 0.156121360000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 125 coordinates: [ 0.000000000000000, 0.250000000000000, 0.656121360000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 126 coordinates: [ 0.500000000000000, 0.250000000000000, 0.656121360000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 127 coordinates: [ 0.000000000000000, 0.750000000000000, 0.656121360000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 128 coordinates: [ 0.500000000000000, 0.750000000000000, 0.656121360000000 ] mass: 196.966569 reduced_to: 121born_effective_charge:- # 1 (K) - [ 1.522721790000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.901294140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.542478520000000 ]- # 2 (K) - [ 1.522721790000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.901294140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.542478520000000 ]- # 3 (K) - 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[ 0.000000000000000, -0.913850000000000, -0.157361940000000 ] - [ 0.000000000000000, 0.465272620000000, -1.180933670000000 ]- # 9 (Ge) - [ -0.755539960000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.913850000000000, 0.157361940000000 ] - [ 0.000000000000000, -0.465272620000000, -1.180933670000000 ]- # 10 (Ge) - [ -0.755539960000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.913850000000000, -0.157361940000000 ] - [ 0.000000000000000, 0.465272620000000, -1.180933670000000 ]- # 11 (Ge) - [ -0.310073680000000, 0.000000000000000, -0.016951380000000 ] - [ 0.000000000000000, -0.595564000000000, 0.000000000000000 ] - [ 0.713323870000000, 0.000000000000000, -1.801299130000000 ]- # 12 (Ge) - [ -0.310073680000000, 0.000000000000000, 0.016951380000000 ] - [ 0.000000000000000, -0.595564000000000, 0.000000000000000 ] - [ -0.713323870000000, 0.000000000000000, -1.801299130000000 ]- # 13 (Ge) - [ -0.755539960000000, 0.000000000000000, 0.000000000000000 ] - 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