# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9e52e1a2-9a75-4708-9f62-1cb2146bf538/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 Cs2NaAsO4 / P2_1/m (11) / materials id 8314](https://mdr.nims.go.jp/datasets/36ecf212-c237-4ed3-8fae-3791bd9e54e4) ## 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_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.050205520000000, 0.000000000000000, 0.004963330000000 ] # a - [ 0.000000000000000, 6.134994430000000, 0.000000000000000 ] # b - 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symbol: Cs # 107 coordinates: [ 0.330695025000000, 0.625000000000000, 0.343448250000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 108 coordinates: [ 0.830695025000000, 0.625000000000000, 0.343448250000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 109 coordinates: [ 0.330695025000000, 0.125000000000000, 0.843448250000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 110 coordinates: [ 0.830695025000000, 0.125000000000000, 0.843448250000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 111 coordinates: [ 0.330695025000000, 0.625000000000000, 0.843448250000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 112 coordinates: [ 0.830695025000000, 0.625000000000000, 0.843448250000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 113 coordinates: [ 0.399686165000000, 0.375000000000000, 0.004040785000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 114 coordinates: [ 0.899686165000000, 0.375000000000000, 0.004040785000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 115 coordinates: [ 0.399686165000000, 0.875000000000000, 0.004040785000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 116 coordinates: [ 0.899686165000000, 0.875000000000000, 0.004040785000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 117 coordinates: [ 0.399686165000000, 0.375000000000000, 0.504040785000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 118 coordinates: [ 0.899686165000000, 0.375000000000000, 0.504040785000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 119 coordinates: [ 0.399686165000000, 0.875000000000000, 0.504040785000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 120 coordinates: [ 0.899686165000000, 0.875000000000000, 0.504040785000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 121 coordinates: [ 0.100313835000000, 0.125000000000000, 0.495959215000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 122 coordinates: [ 0.600313835000000, 0.125000000000000, 0.495959215000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 123 coordinates: [ 0.100313835000000, 0.625000000000000, 0.495959215000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 124 coordinates: [ 0.600313835000000, 0.625000000000000, 0.495959215000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 125 coordinates: [ 0.100313835000000, 0.125000000000000, 0.995959215000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 126 coordinates: [ 0.600313835000000, 0.125000000000000, 0.995959215000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 127 coordinates: [ 0.100313835000000, 0.625000000000000, 0.995959215000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 128 coordinates: [ 0.600313835000000, 0.625000000000000, 0.995959215000000 ] mass: 132.905452 reduced_to: 121born_effective_charge:- # 1 (O) - [ -1.504218800000000, 0.343190360000000, -0.154239150000000 ] - [ 0.426874850000000, -1.967814700000000, 0.235641760000000 ] - [ -0.140687350000000, 0.193985720000000, -1.530673010000000 ]- # 2 (O) - [ -1.504218800000000, -0.343190360000000, -0.154239150000000 ] - 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[ 0.000000000000000, -1.421048570000000, 0.000000000000000 ] - [ 0.232054700000000, 0.000000000000000, -1.571243120000000 ]- # 8 (O) - [ -1.468839950000000, 0.000000000000000, -0.005815980000000 ] - [ 0.000000000000000, -1.403483820000000, 0.000000000000000 ] - [ 0.016205170000000, 0.000000000000000, -2.253331140000000 ]- # 9 (Na) - [ 1.208280230000000, 0.000000000000000, 0.060518160000000 ] - [ 0.000000000000000, 1.083391650000000, 0.000000000000000 ] - [ 0.022937210000000, 0.000000000000000, 1.180369370000000 ]- # 10 (Na) - [ 1.208280230000000, 0.000000000000000, 0.060518160000000 ] - [ 0.000000000000000, 1.083391650000000, 0.000000000000000 ] - [ 0.022937210000000, 0.000000000000000, 1.180369370000000 ]- # 11 (As) - [ 2.797249510000000, 0.000000000000000, -0.058964440000000 ] - [ 0.000000000000000, 2.908625950000000, 0.000000000000000 ] - [ -0.098224340000000, 0.000000000000000, 2.937041980000000 ]- # 12 (As) - [ 2.797249510000000, 0.000000000000000, -0.058964440000000 ] - [ 0.000000000000000, 2.908625950000000, 0.000000000000000 ] - 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