# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/63a33374-87c0-438e-ba32-add4bbd4a974/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 RbAgSe4 / P2_12_12_1 (19) / materials id 18585](https://mdr.nims.go.jp/datasets/7c1c5e89-8772-4c4e-a137-f402ae9fea22) ## 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: "P2_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.701118530000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.745384930000000, 0.000000000000000 ] # b - 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symbol: Rb # 119 coordinates: [ 0.444734236666667, 0.774211220000000, 0.664447500000000 ] mass: 85.467800 reduced_to: 115 - symbol: Rb # 120 coordinates: [ 0.778067570000000, 0.774211220000000, 0.664447500000000 ] mass: 85.467800 reduced_to: 115 - symbol: Ag # 121 coordinates: [ 0.320648323333333, 0.436897485000000, 0.066373000000000 ] mass: 107.868200 reduced_to: 121 - symbol: Ag # 122 coordinates: [ 0.653981656666667, 0.436897485000000, 0.066373000000000 ] mass: 107.868200 reduced_to: 121 - symbol: Ag # 123 coordinates: [ 0.987314990000000, 0.436897485000000, 0.066373000000000 ] mass: 107.868200 reduced_to: 121 - symbol: Ag # 124 coordinates: [ 0.320648323333333, 0.936897485000000, 0.066373000000000 ] mass: 107.868200 reduced_to: 121 - symbol: Ag # 125 coordinates: [ 0.653981656666667, 0.936897485000000, 0.066373000000000 ] mass: 107.868200 reduced_to: 121 - symbol: Ag # 126 coordinates: [ 0.987314990000000, 0.936897485000000, 0.066373000000000 ] mass: 107.868200 reduced_to: 121 - symbol: Ag # 127 coordinates: [ 0.153981656666667, 0.313102515000000, 0.933627000000000 ] mass: 107.868200 reduced_to: 127 - symbol: Ag # 128 coordinates: [ 0.487314990000000, 0.313102515000000, 0.933627000000000 ] mass: 107.868200 reduced_to: 127 - symbol: Ag # 129 coordinates: [ 0.820648323333333, 0.313102515000000, 0.933627000000000 ] mass: 107.868200 reduced_to: 127 - symbol: Ag # 130 coordinates: [ 0.153981656666667, 0.813102515000000, 0.933627000000000 ] mass: 107.868200 reduced_to: 127 - symbol: Ag # 131 coordinates: [ 0.487314990000000, 0.813102515000000, 0.933627000000000 ] mass: 107.868200 reduced_to: 127 - symbol: Ag # 132 coordinates: [ 0.820648323333333, 0.813102515000000, 0.933627000000000 ] mass: 107.868200 reduced_to: 127 - symbol: Ag # 133 coordinates: [ 0.012685010000000, 0.186897485000000, 0.433627000000000 ] mass: 107.868200 reduced_to: 133 - symbol: Ag # 134 coordinates: [ 0.346018343333333, 0.186897485000000, 0.433627000000000 ] mass: 107.868200 reduced_to: 133 - symbol: Ag # 135 coordinates: [ 0.679351676666667, 0.186897485000000, 0.433627000000000 ] mass: 107.868200 reduced_to: 133 - symbol: Ag # 136 coordinates: [ 0.012685010000000, 0.686897485000000, 0.433627000000000 ] mass: 107.868200 reduced_to: 133 - symbol: Ag # 137 coordinates: [ 0.346018343333333, 0.686897485000000, 0.433627000000000 ] mass: 107.868200 reduced_to: 133 - symbol: Ag # 138 coordinates: [ 0.679351676666667, 0.686897485000000, 0.433627000000000 ] mass: 107.868200 reduced_to: 133 - symbol: Ag # 139 coordinates: [ 0.179351676666667, 0.063102515000000, 0.566373000000000 ] mass: 107.868200 reduced_to: 139 - symbol: Ag # 140 coordinates: [ 0.512685010000000, 0.063102515000000, 0.566373000000000 ] mass: 107.868200 reduced_to: 139 - symbol: Ag # 141 coordinates: [ 0.846018343333333, 0.063102515000000, 0.566373000000000 ] mass: 107.868200 reduced_to: 139 - symbol: Ag # 142 coordinates: [ 0.179351676666667, 0.563102515000000, 0.566373000000000 ] mass: 107.868200 reduced_to: 139 - symbol: Ag # 143 coordinates: [ 0.512685010000000, 0.563102515000000, 0.566373000000000 ] mass: 107.868200 reduced_to: 139 - symbol: Ag # 144 coordinates: [ 0.846018343333333, 0.563102515000000, 0.566373000000000 ] mass: 107.868200 reduced_to: 139born_effective_charge:- # 1 (Se) - [ -0.793230970000000, -0.085919030000000, 0.071388350000000 ] - [ 0.201183480000000, -1.034781200000000, 0.041635430000000 ] - [ 0.301194150000000, -0.184910850000000, -0.525379900000000 ]- # 2 (Se) - [ -0.793230970000000, 0.085919030000000, -0.071388350000000 ] - [ -0.201183480000000, -1.034781200000000, 0.041635430000000 ] - [ -0.301194150000000, -0.184910850000000, -0.525379900000000 ]- # 3 (Se) - [ -0.793230970000000, 0.085919030000000, 0.071388350000000 ] - [ -0.201183480000000, -1.034781200000000, -0.041635430000000 ] - [ 0.301194150000000, 0.184910850000000, -0.525379900000000 ]- # 4 (Se) - [ -0.793230970000000, -0.085919030000000, -0.071388350000000 ] - [ 0.201183480000000, -1.034781200000000, -0.041635430000000 ] - [ -0.301194150000000, 0.184910850000000, -0.525379900000000 ]- # 5 (Se) - [ -0.740337140000000, -0.569921490000000, 0.280841240000000 ] - [ -0.717409980000000, 0.122534910000000, 0.035489570000000 ] - [ 0.204423330000000, 0.050378950000000, -0.168182570000000 ]- # 6 (Se) - [ -0.740337140000000, 0.569921490000000, -0.280841240000000 ] - [ 0.717409980000000, 0.122534910000000, 0.035489570000000 ] - [ -0.204423330000000, 0.050378950000000, -0.168182570000000 ]- # 7 (Se) - [ -0.740337140000000, 0.569921490000000, 0.280841240000000 ] - [ 0.717409980000000, 0.122534910000000, -0.035489570000000 ] - [ 0.204423330000000, -0.050378950000000, -0.168182570000000 ]- # 8 (Se) - [ -0.740337140000000, -0.569921490000000, -0.280841240000000 ] - [ -0.717409980000000, 0.122534910000000, -0.035489570000000 ] - [ -0.204423330000000, -0.050378950000000, -0.168182570000000 ]- # 9 (Se) - [ -1.632281470000000, -0.432184470000000, -0.299209340000000 ] - [ -0.965471410000000, -1.751039010000000, -0.097502840000000 ] - [ 0.215846430000000, -0.011963370000000, -1.369585780000000 ]- # 10 (Se) - [ -1.632281470000000, 0.432184470000000, 0.299209340000000 ] - [ 0.965471410000000, -1.751039010000000, -0.097502840000000 ] - [ -0.215846430000000, -0.011963370000000, -1.369585780000000 ]- # 11 (Se) - [ -1.632281470000000, 0.432184470000000, -0.299209340000000 ] - [ 0.965471410000000, -1.751039010000000, 0.097502840000000 ] - [ 0.215846430000000, 0.011963370000000, -1.369585780000000 ]- # 12 (Se) - [ -1.632281470000000, -0.432184470000000, 0.299209340000000 ] - [ -0.965471410000000, -1.751039010000000, 0.097502840000000 ] - [ -0.215846430000000, 0.011963370000000, -1.369585780000000 ]- # 13 (Se) - [ 1.530815720000000, 0.841826470000000, 0.546712820000000 ] - [ 1.255055660000000, 0.717936340000000, -0.882053430000000 ] - [ 0.270012270000000, -0.658756210000000, 0.080634470000000 ]- # 14 (Se) - [ 1.530815720000000, -0.841826470000000, -0.546712820000000 ] - [ -1.255055660000000, 0.717936340000000, -0.882053430000000 ] - [ -0.270012270000000, -0.658756210000000, 0.080634470000000 ]- # 15 (Se) - [ 1.530815720000000, -0.841826470000000, 0.546712820000000 ] - [ -1.255055660000000, 0.717936340000000, 0.882053430000000 ] - [ 0.270012270000000, 0.658756210000000, 0.080634470000000 ]- # 16 (Se) - [ 1.530815720000000, 0.841826470000000, -0.546712820000000 ] - [ 1.255055660000000, 0.717936340000000, 0.882053430000000 ] - [ -0.270012270000000, 0.658756210000000, 0.080634470000000 ]- # 17 (Rb) - [ 1.320635900000000, 0.098909410000000, 0.216481720000000 ] - [ 0.043280660000000, 1.427339740000000, 0.067096410000000 ] - [ 0.041496560000000, -0.142803930000000, 1.552708770000000 ]- # 18 (Rb) - [ 1.320635900000000, -0.098909410000000, -0.216481720000000 ] - [ -0.043280660000000, 1.427339740000000, 0.067096410000000 ] - [ -0.041496560000000, -0.142803930000000, 1.552708770000000 ]- # 19 (Rb) - [ 1.320635900000000, -0.098909410000000, 0.216481720000000 ] - [ -0.043280660000000, 1.427339740000000, -0.067096410000000 ] - [ 0.041496560000000, 0.142803930000000, 1.552708770000000 ]- # 20 (Rb) - [ 1.320635900000000, 0.098909410000000, -0.216481720000000 ] - [ 0.043280660000000, 1.427339740000000, -0.067096410000000 ] - [ -0.041496560000000, 0.142803930000000, 1.552708770000000 ]- # 21 (Ag) - [ 0.314397970000000, -0.593779670000000, -0.003475110000000 ] - [ -0.270889020000000, 0.518009230000000, 0.304523110000000 ] - [ -0.161022970000000, 0.156026820000000, 0.429804990000000 ]- # 22 (Ag) - [ 0.314397970000000, 0.593779670000000, 0.003475110000000 ] - [ 0.270889020000000, 0.518009230000000, 0.304523110000000 ] - [ 0.161022970000000, 0.156026820000000, 0.429804990000000 ]- # 23 (Ag) - [ 0.314397970000000, 0.593779670000000, -0.003475110000000 ] - [ 0.270889020000000, 0.518009230000000, -0.304523110000000 ] - [ -0.161022970000000, -0.156026820000000, 0.429804990000000 ]- # 24 (Ag) - [ 0.314397970000000, -0.593779670000000, 0.003475110000000 ] - [ -0.270889020000000, 0.518009230000000, -0.304523110000000 ] - [ 0.161022970000000, -0.156026820000000, 0.429804990000000 ]dielectric_constant: - [ 10.760100599999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 9.564050010000001, 0.000000000000000 ] - 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