# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6bbc7c90-70e2-461c-b961-e5c4810d7721/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 Na3Al3Si3AgBrO12 / Cc (9) / materials id 43068](https://mdr.nims.go.jp/datasets/95d83473-9b6c-4054-99e5-324989403ad8) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Cc" number: 9 Hall_symbol: "C -2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Br # 9 coordinates: [ 0.500598220000000, 0.999515120000000, 0.997423730000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.999515120000000, 0.500598220000000, 0.497423730000000 ] mass: 79.904000 - symbol: Na # 11 coordinates: [ 0.684292490000000, 0.183491370000000, 0.187889890000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.814727750000000, 0.314789050000000, 0.685054670000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.183491370000000, 0.684292490000000, 0.687889890000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.187473780000000, 0.314245640000000, 0.314759330000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.314789050000000, 0.814727750000000, 0.185054670000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.314245640000000, 0.187473780000000, 0.814759330000000 ] mass: 22.989769 - symbol: O # 17 coordinates: [ 0.563058160000000, 0.652713440000000, 0.358101600000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.561179640000000, 0.349188760000000, 0.642597450000000 ] mass: 15.999400 - 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symbol: Si # 88 coordinates: [ 0.625118010000000, 0.875143670000000, 0.000153320000000 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 89 coordinates: [ 0.999614740000000, 0.000735790000000, 0.250177230000000 ] mass: 28.085500 reduced_to: 83 - symbol: Si # 90 coordinates: [ 0.499614740000000, 0.499264210000000, 0.750177230000000 ] mass: 28.085500 reduced_to: 84 - symbol: Si # 91 coordinates: [ 0.875300550000000, 0.625223010000000, 0.001616070000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 92 coordinates: [ 0.375300550000000, 0.874776990000000, 0.501616070000000 ] mass: 28.085500 reduced_to: 86supercell: lattice: - [ 12.640181220000001, 0.000000000000000, -0.000028640000000 ] # a - [ 0.000000000000000, 12.639219499999999, 0.000000000000000 ] # b - [ -0.001762240000000, 0.000000000000000, 8.946019270000001 ] # c points: - symbol: Ag # 1 coordinates: [ 0.250292040000000, 0.582962000000000, 0.834996640000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.250292040000000, 0.417038000000000, 0.334996640000000 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.750292040000000, 0.082962000000000, 0.834996640000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.750292040000000, 0.917038000000000, 0.334996640000000 ] mass: 107.868200 reduced_to: 2 - symbol: Al # 5 coordinates: [ 0.001539720000000, 0.500550210000000, 0.749714070000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.373634550000000, 0.623460490000000, 0.501902020000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.124926430000000, 0.125023280000000, 0.001159420000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.373634550000000, 0.376539510000000, 0.001902020000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.124926430000000, 0.874976720000000, 0.501159420000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.001539720000000, 0.499449790000000, 0.249714070000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.501539720000000, 0.000550210000000, 0.749714070000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 12 coordinates: [ 0.873634550000000, 0.123460490000000, 0.501902020000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 13 coordinates: [ 0.624926430000000, 0.625023280000000, 0.001159420000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 14 coordinates: [ 0.873634550000000, 0.876539510000000, 0.001902020000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 15 coordinates: [ 0.624926430000000, 0.374976720000000, 0.501159420000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 16 coordinates: [ 0.501539720000000, 0.999449790000000, 0.249714070000000 ] mass: 26.981539 reduced_to: 10 - symbol: Br # 17 coordinates: [ 0.250056670000000, 0.749458450000000, 0.997423730000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.250056670000000, 0.250541550000000, 0.497423730000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.750056670000000, 0.249458450000000, 0.997423730000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 20 coordinates: [ 0.750056670000000, 0.750541550000000, 0.497423730000000 ] mass: 79.904000 reduced_to: 18 - 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