# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4bd35a17-ad2c-4693-8fb6-7ae4b323fccb/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 Na4Al3Ge3ClO12 / P-43n (218) / materials id 559286](https://mdr.nims.go.jp/datasets/5bcafe10-fc1d-4afe-bbcd-ac47b81c9c47) ## 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: - [ 9.056730569999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.056730569999999, 0.000000000000000 ] # b - 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symbol: Al # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 13 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Ge # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 72.640000 - symbol: Ge # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 72.640000 - symbol: Ge # 17 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 - symbol: Ge # 18 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 - symbol: Ge # 19 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 72.640000 - 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symbol: Al # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 14 - symbol: Ge # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 15 - symbol: Ge # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 16 - symbol: Ge # 17 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 17 - 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symbol: O # 24 coordinates: [ 0.575252980000000, 0.143043730000000, 0.856341640000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.143043730000000, 0.856341640000000, 0.575252980000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.575252980000000, 0.856956270000000, 0.143658360000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.643658360000000, 0.356956270000000, 0.075252980000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.643043730000000, 0.075252980000000, 0.356341640000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.856956270000000, 0.856341640000000, 0.424747020000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.424747020000000, 0.856956270000000, 0.856341640000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.643658360000000, 0.643043730000000, 0.924747020000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.356956270000000, 0.924747020000000, 0.356341640000000 ] mass: 15.999400 reduced_to: 32 - 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