# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/975b96f7-a3f8-42f9-9ef0-e44f985b77e2/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 K3AlO3 / C2/m (12) / materials id 9157](https://mdr.nims.go.jp/datasets/98ae66d6-ad42-488a-9155-ba100ac83137) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: K # 105 coordinates: [ 0.000000000000000, 0.735052840000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 106 coordinates: [ 0.500000000000000, 0.735052840000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 107 coordinates: [ 0.000000000000000, 0.735052840000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 108 coordinates: [ 0.500000000000000, 0.735052840000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 109 coordinates: [ 0.000000000000000, 0.264947160000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 110 coordinates: [ 0.500000000000000, 0.264947160000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 111 coordinates: [ 0.000000000000000, 0.264947160000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 112 coordinates: [ 0.500000000000000, 0.264947160000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 85born_effective_charge:- # 1 (O) - 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