# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f49cc3b0-69a0-46c4-91da-1f73098fdb0c/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 Na3SbO4 / P2/c (13) / materials id 7404](https://mdr.nims.go.jp/datasets/ba91d95e-62c7-4b35-81d8-629adbc6a511) ## 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/c" number: 13 Hall_symbol: "-P 2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.808656390000000, 0.000000000000000, 0.003354660000000 ] # a - [ 0.000000000000000, 6.601468570000000, 0.000000000000000 ] # b - 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symbol: Na # 98 coordinates: [ 0.500000000000000, 0.307272215000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 99 coordinates: [ 0.000000000000000, 0.807272215000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 100 coordinates: [ 0.500000000000000, 0.807272215000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 101 coordinates: [ 0.000000000000000, 0.307272215000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 102 coordinates: [ 0.500000000000000, 0.307272215000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 103 coordinates: [ 0.000000000000000, 0.807272215000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 104 coordinates: [ 0.500000000000000, 0.807272215000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 105 coordinates: [ 0.250000000000000, 0.301828355000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 105 - symbol: Na # 106 coordinates: [ 0.750000000000000, 0.301828355000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 105 - 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symbol: Sb # 116 coordinates: [ 0.500000000000000, 0.934589960000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 117 coordinates: [ 0.000000000000000, 0.434589960000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 118 coordinates: [ 0.500000000000000, 0.434589960000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 119 coordinates: [ 0.000000000000000, 0.934589960000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 120 coordinates: [ 0.500000000000000, 0.934589960000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 121 coordinates: [ 0.000000000000000, 0.065410040000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 122 coordinates: [ 0.500000000000000, 0.065410040000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 123 coordinates: [ 0.000000000000000, 0.565410040000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 124 coordinates: [ 0.500000000000000, 0.565410040000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 125 coordinates: [ 0.000000000000000, 0.065410040000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 126 coordinates: [ 0.500000000000000, 0.065410040000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 127 coordinates: [ 0.000000000000000, 0.565410040000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 128 coordinates: [ 0.500000000000000, 0.565410040000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 121born_effective_charge:- # 1 (O) - [ -1.560243000000000, 0.332169830000000, -0.224421690000000 ] - [ 0.289352750000000, -1.921721810000000, 0.350070000000000 ] - [ -0.139554630000000, 0.238841690000000, -1.713621970000000 ]- # 2 (O) - [ -1.560243000000000, -0.332169830000000, -0.224421690000000 ] - [ -0.289352750000000, -1.921721810000000, -0.350070000000000 ] - [ -0.139554630000000, -0.238841690000000, -1.713621970000000 ]- # 3 (O) - 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