# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c2b26109-0cad-4fa6-8218-162e574691c2/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 Ba4SiP4 / P-43n (218) / materials id 14214](https://mdr.nims.go.jp/datasets/2fcd7251-4751-4224-8f00-b74bb6f631ec) ## 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: "P-43n" number: 218 Hall_symbol: "P -4n 2 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 12.957051549999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.957051549999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.957051549999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: P # 9 coordinates: [ 0.898196490000000, 0.391104270000000, 0.346539100000000 ] mass: 30.973762 - 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symbol: P # 40 coordinates: [ 0.391104270000000, 0.653460900000000, 0.101803510000000 ] mass: 30.973762 - symbol: Ba # 41 coordinates: [ 0.906851440000000, 0.866660820000000, 0.646116100000000 ] mass: 137.327000 - symbol: Ba # 42 coordinates: [ 0.906851440000000, 0.133339180000000, 0.353883900000000 ] mass: 137.327000 - symbol: Ba # 43 coordinates: [ 0.866660820000000, 0.646116100000000, 0.906851440000000 ] mass: 137.327000 - symbol: Ba # 44 coordinates: [ 0.133339180000000, 0.646116100000000, 0.093148560000000 ] mass: 137.327000 - symbol: Ba # 45 coordinates: [ 0.646116100000000, 0.906851440000000, 0.866660820000000 ] mass: 137.327000 - symbol: Ba # 46 coordinates: [ 0.353883900000000, 0.093148560000000, 0.866660820000000 ] mass: 137.327000 - symbol: Ba # 47 coordinates: [ 0.593148560000000, 0.853883900000000, 0.366660820000000 ] mass: 137.327000 - symbol: Ba # 48 coordinates: [ 0.593148560000000, 0.146116100000000, 0.633339180000000 ] mass: 137.327000 - symbol: Ba # 49 coordinates: [ 0.406851440000000, 0.853883900000000, 0.633339180000000 ] mass: 137.327000 - symbol: Ba # 50 coordinates: [ 0.146116100000000, 0.633339180000000, 0.593148560000000 ] mass: 137.327000 - symbol: Ba # 51 coordinates: [ 0.633339180000000, 0.406851440000000, 0.853883900000000 ] mass: 137.327000 - symbol: Ba # 52 coordinates: [ 0.633339180000000, 0.593148560000000, 0.146116100000000 ] mass: 137.327000 - symbol: Ba # 53 coordinates: [ 0.853883900000000, 0.366660820000000, 0.593148560000000 ] mass: 137.327000 - symbol: Ba # 54 coordinates: [ 0.366660820000000, 0.593148560000000, 0.853883900000000 ] mass: 137.327000 - symbol: Ba # 55 coordinates: [ 0.853883900000000, 0.633339180000000, 0.406851440000000 ] mass: 137.327000 - symbol: Ba # 56 coordinates: [ 0.146116100000000, 0.366660820000000, 0.406851440000000 ] mass: 137.327000 - symbol: Ba # 57 coordinates: [ 0.366660820000000, 0.406851440000000, 0.146116100000000 ] mass: 137.327000 - symbol: Ba # 58 coordinates: [ 0.353883900000000, 0.906851440000000, 0.133339180000000 ] mass: 137.327000 - symbol: Ba # 59 coordinates: [ 0.646116100000000, 0.093148560000000, 0.133339180000000 ] mass: 137.327000 - 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symbol: Ba # 48 coordinates: [ 0.593148560000000, 0.146116100000000, 0.633339180000000 ] mass: 137.327000 reduced_to: 48 - symbol: Ba # 49 coordinates: [ 0.406851440000000, 0.853883900000000, 0.633339180000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 50 coordinates: [ 0.146116100000000, 0.633339180000000, 0.593148560000000 ] mass: 137.327000 reduced_to: 50 - symbol: Ba # 51 coordinates: [ 0.633339180000000, 0.406851440000000, 0.853883900000000 ] mass: 137.327000 reduced_to: 51 - symbol: Ba # 52 coordinates: [ 0.633339180000000, 0.593148560000000, 0.146116100000000 ] mass: 137.327000 reduced_to: 52 - symbol: Ba # 53 coordinates: [ 0.853883900000000, 0.366660820000000, 0.593148560000000 ] mass: 137.327000 reduced_to: 53 - symbol: Ba # 54 coordinates: [ 0.366660820000000, 0.593148560000000, 0.853883900000000 ] mass: 137.327000 reduced_to: 54 - symbol: Ba # 55 coordinates: [ 0.853883900000000, 0.633339180000000, 0.406851440000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 56 coordinates: [ 0.146116100000000, 0.366660820000000, 0.406851440000000 ] mass: 137.327000 reduced_to: 56 - symbol: Ba # 57 coordinates: [ 0.366660820000000, 0.406851440000000, 0.146116100000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 58 coordinates: [ 0.353883900000000, 0.906851440000000, 0.133339180000000 ] mass: 137.327000 reduced_to: 58 - symbol: Ba # 59 coordinates: [ 0.646116100000000, 0.093148560000000, 0.133339180000000 ] mass: 137.327000 reduced_to: 59 - symbol: Ba # 60 coordinates: [ 0.866660820000000, 0.353883900000000, 0.093148560000000 ] mass: 137.327000 reduced_to: 60 - symbol: Ba # 61 coordinates: [ 0.133339180000000, 0.353883900000000, 0.906851440000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 62 coordinates: [ 0.093148560000000, 0.133339180000000, 0.646116100000000 ] mass: 137.327000 reduced_to: 62 - symbol: Ba # 63 coordinates: [ 0.093148560000000, 0.866660820000000, 0.353883900000000 ] mass: 137.327000 reduced_to: 63 - symbol: Ba # 64 coordinates: [ 0.406851440000000, 0.146116100000000, 0.366660820000000 ] mass: 137.327000 reduced_to: 64 - symbol: Ba # 65 coordinates: [ 0.146127950000000, 0.146127950000000, 0.146127950000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 66 coordinates: [ 0.353872050000000, 0.646127950000000, 0.353872050000000 ] mass: 137.327000 reduced_to: 66 - symbol: Ba # 67 coordinates: [ 0.646127950000000, 0.353872050000000, 0.353872050000000 ] mass: 137.327000 reduced_to: 67 - symbol: Ba # 68 coordinates: [ 0.353872050000000, 0.353872050000000, 0.646127950000000 ] mass: 137.327000 reduced_to: 68 - symbol: Ba # 69 coordinates: [ 0.146127950000000, 0.853872050000000, 0.853872050000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 70 coordinates: [ 0.853872050000000, 0.853872050000000, 0.146127950000000 ] mass: 137.327000 reduced_to: 70 - symbol: Ba # 71 coordinates: [ 0.853872050000000, 0.146127950000000, 0.853872050000000 ] mass: 137.327000 reduced_to: 71 - symbol: Ba # 72 coordinates: [ 0.646127950000000, 0.646127950000000, 0.646127950000000 ] mass: 137.327000 reduced_to: 72supercell: lattice: - [ 12.957051549999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.957051549999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.957051549999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.898196490000000, 0.391104270000000, 0.346539100000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.108895730000000, 0.601803510000000, 0.846539100000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.601803510000000, 0.153460900000000, 0.891104270000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.601803510000000, 0.846539100000000, 0.108895730000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.891104270000000, 0.398196490000000, 0.846539100000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.398196490000000, 0.846539100000000, 0.891104270000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.891104270000000, 0.601803510000000, 0.153460900000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 16 coordinates: [ 0.108895730000000, 0.398196490000000, 0.153460900000000 ] mass: 30.973762 reduced_to: 16 - symbol: P # 17 coordinates: [ 0.398196490000000, 0.153460900000000, 0.108895730000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.846539100000000, 0.108895730000000, 0.601803510000000 ] mass: 30.973762 reduced_to: 18 - symbol: P # 19 coordinates: [ 0.608895730000000, 0.346539100000000, 0.101803510000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.153460900000000, 0.891104270000000, 0.601803510000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 21 coordinates: [ 0.101803510000000, 0.391104270000000, 0.653460900000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.346539100000000, 0.101803510000000, 0.608895730000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 23 coordinates: [ 0.346539100000000, 0.898196490000000, 0.391104270000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 24 coordinates: [ 0.153460900000000, 0.108895730000000, 0.398196490000000 ] mass: 30.973762 reduced_to: 24 - symbol: P # 25 coordinates: [ 0.897866770000000, 0.897866770000000, 0.897866770000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.602133230000000, 0.397866770000000, 0.602133230000000 ] mass: 30.973762 reduced_to: 26 - 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