# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4540c22f-9461-497f-aa5e-8306b5f24182/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 Ba4TiAs4 / P-43n (218) / materials id 15503](https://mdr.nims.go.jp/datasets/25773053-6feb-4ff8-b543-4346c4a54d95) ## 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: - [ 13.405144050000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.405144050000001, 0.000000000000000 ] # b - 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symbol: Ba # 57 coordinates: [ 0.408729410000000, 0.850599730000000, 0.639725180000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 58 coordinates: [ 0.149400270000000, 0.639725180000000, 0.591270590000000 ] mass: 137.327000 reduced_to: 58 - symbol: Ba # 59 coordinates: [ 0.639725180000000, 0.408729410000000, 0.850599730000000 ] mass: 137.327000 reduced_to: 59 - symbol: Ba # 60 coordinates: [ 0.639725180000000, 0.591270590000000, 0.149400270000000 ] mass: 137.327000 reduced_to: 60 - symbol: Ba # 61 coordinates: [ 0.850599730000000, 0.360274820000000, 0.591270590000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 62 coordinates: [ 0.360274820000000, 0.591270590000000, 0.850599730000000 ] mass: 137.327000 reduced_to: 62 - symbol: Ba # 63 coordinates: [ 0.850599730000000, 0.639725180000000, 0.408729410000000 ] mass: 137.327000 reduced_to: 63 - symbol: Ba # 64 coordinates: [ 0.149400270000000, 0.360274820000000, 0.408729410000000 ] mass: 137.327000 reduced_to: 64 - symbol: Ba # 65 coordinates: [ 0.360274820000000, 0.408729410000000, 0.149400270000000 ] mass: 137.327000 reduced_to: 65 - 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[ 0.000000000000000, 0.000000000000000, 13.405144050000001 ] # c points: - symbol: Ti # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 2 - symbol: Ti # 3 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 4 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 4 - symbol: Ti # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 6 - symbol: Ti # 7 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 7 - symbol: Ti # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 8 - symbol: As # 9 coordinates: [ 0.607551440000000, 0.851179780000000, 0.107898320000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.648820220000000, 0.107551440000000, 0.392101680000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.892448560000000, 0.607898320000000, 0.648820220000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.107551440000000, 0.607898320000000, 0.351179780000000 ] mass: 74.921600 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.607898320000000, 0.648820220000000, 0.892448560000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.392101680000000, 0.351179780000000, 0.892448560000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.851179780000000, 0.892101680000000, 0.392448560000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.851179780000000, 0.107898320000000, 0.607551440000000 ] mass: 74.921600 reduced_to: 16 - symbol: As # 17 coordinates: [ 0.148820220000000, 0.892101680000000, 0.607551440000000 ] mass: 74.921600 reduced_to: 17 - 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