# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1a1b0f3d-8688-46b3-b9c7-6890a627b41f/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 NaSr4(BO3)3 / Ia-3d (230) / materials id 560768](https://mdr.nims.go.jp/datasets/945e3283-52ce-410b-9d03-4262a747e7bd) ## 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: "Ia-3d" number: 230 Hall_symbol: "-I 4bd 2c 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Na # 16 coordinates: [ 0.125000000000000, 0.375000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Sr # 17 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.000000000000000, 0.250000000000000, 0.245770910000000 ] mass: 87.620000 reduced_to: 18 - symbol: Sr # 19 coordinates: [ 0.245770910000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.004229090000000 ] mass: 87.620000 reduced_to: 20 - symbol: Sr # 21 coordinates: [ 0.500000000000000, 0.750000000000000, 0.245770910000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.495770910000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 22 - symbol: Sr # 23 coordinates: [ 0.250000000000000, 0.495770910000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 24 coordinates: [ 0.000000000000000, 0.250000000000000, 0.004229090000000 ] mass: 87.620000 reduced_to: 24 - symbol: Sr # 25 coordinates: [ 0.004229090000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.250000000000000, 0.004229090000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 26 - symbol: Sr # 27 coordinates: [ 0.250000000000000, 0.995770910000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 27 - symbol: Sr # 28 coordinates: [ 0.250000000000000, 0.754229090000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 28 - symbol: Sr # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 30 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 30 - symbol: Sr # 31 coordinates: [ 0.004229090000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 31 - symbol: Sr # 32 coordinates: [ 0.495770910000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 32 - symbol: Sr # 33 coordinates: [ 0.254229090000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 34 coordinates: [ 0.250000000000000, 0.504229090000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 34 - symbol: Sr # 35 coordinates: [ 0.250000000000000, 0.245770910000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 35 - symbol: Sr # 36 coordinates: [ 0.000000000000000, 0.750000000000000, 0.254229090000000 ] mass: 87.620000 reduced_to: 36 - symbol: Sr # 37 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 38 coordinates: [ 0.500000000000000, 0.250000000000000, 0.495770910000000 ] mass: 87.620000 reduced_to: 38 - symbol: Sr # 39 coordinates: [ 0.000000000000000, 0.750000000000000, 0.495770910000000 ] mass: 87.620000 reduced_to: 39 - symbol: Sr # 40 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 40 - symbol: Sr # 41 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 42 coordinates: [ 0.245770910000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 42 - 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