# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f1edd2ec-368a-4e72-82a9-bee8f61a3fb9/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 K3AuO / Pm-3m (221) / materials id 9200](https://mdr.nims.go.jp/datasets/e82557fd-4c18-478c-8e48-293a393ef870) ## 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: "Pm-3m" number: 221 Hall_symbol: "-P 4 2 3"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.255260479999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.255260479999999, 0.000000000000000 ] # b - 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symbol: K # 102 coordinates: [ 0.833333333333333, 0.000000000000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 82 - symbol: K # 103 coordinates: [ 0.166666666666667, 0.333333333333333, 0.833333333333333 ] mass: 39.098300 reduced_to: 82 - symbol: K # 104 coordinates: [ 0.500000000000000, 0.333333333333333, 0.833333333333333 ] mass: 39.098300 reduced_to: 82 - symbol: K # 105 coordinates: [ 0.833333333333333, 0.333333333333333, 0.833333333333333 ] mass: 39.098300 reduced_to: 82 - symbol: K # 106 coordinates: [ 0.166666666666667, 0.666666666666667, 0.833333333333333 ] mass: 39.098300 reduced_to: 82 - symbol: K # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.833333333333333 ] mass: 39.098300 reduced_to: 82 - symbol: K # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.833333333333333 ] mass: 39.098300 reduced_to: 82 - symbol: Au # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.333333333333333 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.333333333333333 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.333333333333333 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.333333333333333 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 128 coordinates: [ 0.333333333333333, 0.000000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 129 coordinates: [ 0.666666666666667, 0.000000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 130 coordinates: [ 0.000000000000000, 0.333333333333333, 0.666666666666667 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 131 coordinates: [ 0.333333333333333, 0.333333333333333, 0.666666666666667 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 132 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666666666666667 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 133 coordinates: [ 0.000000000000000, 0.666666666666667, 0.666666666666667 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 134 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 135 coordinates: [ 0.666666666666667, 0.666666666666667, 0.666666666666667 ] mass: 196.966569 reduced_to: 109born_effective_charge:- # 1 (O) - [ -2.566053560000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.566053560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.566053560000000 ]- # 2 (K) - [ 0.802855530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.346918590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.346918590000000 ]- # 3 (K) - [ 1.346918590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.346918590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.802855530000000 ]- # 4 (K) - [ 1.346918590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.802855530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.346918590000000 ]- # 5 (Au) - [ -0.930639150000000, 0.000000000000000, 0.000000000000000 ] - 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