# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a568a971-bd2a-418e-91dc-a5ac0651cafd/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 RbAuO2 / Cmcm (63) / materials id 7472](https://mdr.nims.go.jp/datasets/9394729b-b60d-466f-b57d-bf7626f49ec3) ## 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:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 2.392994780000000, -6.076603690000000, 0.000000000000000 ] # a - [ 2.392994780000000, 6.076603690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.032119859999999 ] # c points: - symbol: O # 1 coordinates: [ 0.391310240000000, 0.608689760000000, 0.504652620000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.608689760000000, 0.391310240000000, 0.495347380000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.391310240000000, 0.608689760000000, 0.995347380000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.608689760000000, 0.391310240000000, 0.004652620000000 ] mass: 15.999400 - symbol: Rb # 5 coordinates: [ 0.803164610000000, 0.196835390000000, 0.750000000000000 ] mass: 85.467800 - symbol: Rb # 6 coordinates: [ 0.196835390000000, 0.803164610000000, 0.250000000000000 ] mass: 85.467800 - symbol: Au # 7 coordinates: [ 0.497533300000000, 0.502466700000000, 0.250000000000000 ] mass: 196.966569 - symbol: Au # 8 coordinates: [ 0.502466700000000, 0.497533300000000, 0.750000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.208943205467419, -0.082282805578193, 0.000000000000000 ] # a* - [ 0.208943205467419, 0.082282805578193, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.165779199221681 ] # c*unit_cell: lattice: - [ 4.785989560000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.153207380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.032119860000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.608689760000000, 0.504652620000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.891310240000000, 0.495347380000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.608689760000000, 0.995347380000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.891310240000000, 0.004652620000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.108689760000000, 0.504652620000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: Rb # 96 coordinates: [ 0.666666666666667, 0.196835390000000, 0.583333333333333 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 97 coordinates: [ 0.000000000000000, 0.196835390000000, 0.916666666666667 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 98 coordinates: [ 0.333333333333333, 0.196835390000000, 0.916666666666667 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 99 coordinates: [ 0.666666666666667, 0.196835390000000, 0.916666666666667 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 100 coordinates: [ 0.166666666666667, 0.303164610000000, 0.083333333333333 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 101 coordinates: [ 0.500000000000000, 0.303164610000000, 0.083333333333333 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 102 coordinates: [ 0.833333333333333, 0.303164610000000, 0.083333333333333 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 103 coordinates: [ 0.166666666666667, 0.303164610000000, 0.416666666666667 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 104 coordinates: [ 0.500000000000000, 0.303164610000000, 0.416666666666667 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 105 coordinates: [ 0.833333333333333, 0.303164610000000, 0.416666666666667 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 106 coordinates: [ 0.166666666666667, 0.303164610000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 107 coordinates: [ 0.500000000000000, 0.303164610000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 108 coordinates: [ 0.833333333333333, 0.303164610000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 82 - symbol: Au # 109 coordinates: [ 0.000000000000000, 0.502466700000000, 0.083333333333333 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 110 coordinates: [ 0.333333333333333, 0.502466700000000, 0.083333333333333 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 111 coordinates: [ 0.666666666666667, 0.502466700000000, 0.083333333333333 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 112 coordinates: [ 0.000000000000000, 0.502466700000000, 0.416666666666667 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 113 coordinates: [ 0.333333333333333, 0.502466700000000, 0.416666666666667 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 114 coordinates: [ 0.666666666666667, 0.502466700000000, 0.416666666666667 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 115 coordinates: [ 0.000000000000000, 0.502466700000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 116 coordinates: [ 0.333333333333333, 0.502466700000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 117 coordinates: [ 0.666666666666667, 0.502466700000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 118 coordinates: [ 0.166666666666667, 0.997533300000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 118 - symbol: Au # 119 coordinates: [ 0.500000000000000, 0.997533300000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 118 - symbol: Au # 120 coordinates: [ 0.833333333333333, 0.997533300000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 118 - symbol: Au # 121 coordinates: [ 0.166666666666667, 0.997533300000000, 0.583333333333333 ] mass: 196.966569 reduced_to: 118 - symbol: Au # 122 coordinates: [ 0.500000000000000, 0.997533300000000, 0.583333333333333 ] mass: 196.966569 reduced_to: 118 - symbol: Au # 123 coordinates: [ 0.833333333333333, 0.997533300000000, 0.583333333333333 ] mass: 196.966569 reduced_to: 118 - symbol: Au # 124 coordinates: [ 0.166666666666667, 0.997533300000000, 0.916666666666667 ] mass: 196.966569 reduced_to: 118 - symbol: Au # 125 coordinates: [ 0.500000000000000, 0.997533300000000, 0.916666666666667 ] mass: 196.966569 reduced_to: 118 - symbol: Au # 126 coordinates: [ 0.833333333333333, 0.997533300000000, 0.916666666666667 ] mass: 196.966569 reduced_to: 118 - symbol: Au # 127 coordinates: [ 0.166666666666667, 0.002466700000000, 0.083333333333333 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 128 coordinates: [ 0.500000000000000, 0.002466700000000, 0.083333333333333 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 129 coordinates: [ 0.833333333333333, 0.002466700000000, 0.083333333333333 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 130 coordinates: [ 0.166666666666667, 0.002466700000000, 0.416666666666667 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 131 coordinates: [ 0.500000000000000, 0.002466700000000, 0.416666666666667 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 132 coordinates: [ 0.833333333333333, 0.002466700000000, 0.416666666666667 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 133 coordinates: [ 0.166666666666667, 0.002466700000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 134 coordinates: [ 0.500000000000000, 0.002466700000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 135 coordinates: [ 0.833333333333333, 0.002466700000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 136 coordinates: [ 0.000000000000000, 0.497533300000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 118 - symbol: Au # 137 coordinates: [ 0.333333333333333, 0.497533300000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 118 - symbol: Au # 138 coordinates: [ 0.666666666666667, 0.497533300000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 118 - symbol: Au # 139 coordinates: [ 0.000000000000000, 0.497533300000000, 0.583333333333333 ] mass: 196.966569 reduced_to: 118 - symbol: Au # 140 coordinates: [ 0.333333333333333, 0.497533300000000, 0.583333333333333 ] mass: 196.966569 reduced_to: 118 - symbol: Au # 141 coordinates: [ 0.666666666666667, 0.497533300000000, 0.583333333333333 ] mass: 196.966569 reduced_to: 118 - symbol: Au # 142 coordinates: [ 0.000000000000000, 0.497533300000000, 0.916666666666667 ] mass: 196.966569 reduced_to: 118 - symbol: Au # 143 coordinates: [ 0.333333333333333, 0.497533300000000, 0.916666666666667 ] mass: 196.966569 reduced_to: 118 - symbol: Au # 144 coordinates: [ 0.666666666666667, 0.497533300000000, 0.916666666666667 ] mass: 196.966569 reduced_to: 118born_effective_charge:- # 1 (O) - [ -0.539385110000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.288370730000000, -0.025121070000000 ] - 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