# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e408c87e-329c-4c48-ac9c-5e97d7691704/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 K2PtSe2 / Immm (71) / materials id 8621](https://mdr.nims.go.jp/datasets/a02d3f97-566b-4d38-b522-da1a6b6b4e41) ## 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: "Immm" number: 71 Hall_symbol: "-I 2 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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[ 0.000000000000000, 7.285073990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.761339860000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.200178020000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.799821980000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.700178020000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.299821980000000 ] mass: 39.098300 reduced_to: 2 - symbol: Se # 5 coordinates: [ 0.500000000000000, 0.221064990000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.500000000000000, 0.778935010000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.000000000000000, 0.721064990000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 8 coordinates: [ 0.000000000000000, 0.278935010000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 6 - 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