# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bc20d39e-f639-4b46-a391-e5e7d35267b5/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 K5Na(Ti2Se9)3 / P31c (159) / materials id 569806](https://mdr.nims.go.jp/datasets/313331e4-bb9e-4bb9-8b38-daa65bf82a4a) ## 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: "P31c" number: 159 Hall_symbol: "P 3 -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.233877079999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.616938560000000, 11.460873720000000, 0.000000000000000 ] # b - 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[ 13.233877079999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.616938560000000, 11.460873720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.733437880000000 ] # c points: - symbol: K # 1 coordinates: [ 0.629365140000000, 0.672760270000000, 0.459553500000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.956604880000000, 0.327239730000000, 0.959553500000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.790331770000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.655852600000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.043395120000000, 0.370634860000000, 0.459553500000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.370634860000000, 0.043395120000000, 0.959553500000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.327239730000000, 0.956604880000000, 0.459553500000000 ] mass: 39.098300 reduced_to: 7 - 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