# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fa14d1bd-68e7-4efd-9072-715f4132f11b/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 KAgSe / P4/nmm (129) / materials id 16236](https://mdr.nims.go.jp/datasets/f704a2b2-e0f0-420f-8ae2-6f091be73c0a) ## 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: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.443035020000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.443035020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.640913590000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.339869690000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.660130310000000 ] mass: 39.098300 - symbol: Se # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.214175700000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.785824300000000 ] mass: 78.960000 - symbol: Ag # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Ag # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reciprocal_lattice: # without 2pi - [ 0.225071374746895, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.225071374746895, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.130874402415536 ] # c*unit_cell: lattice: - [ 4.443035020000000, 0.000000000000000, 0.000000000000000 ] # a - [ -0.000000000000000, 4.443035020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.640913590000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.339869690000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.660130310000000 ] mass: 39.098300 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.214175700000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.785824300000000 ] mass: 78.960000 reduced_to: 4 - symbol: Ag # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 6supercell: lattice: - [ 13.329105060000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.329105060000000, 0.000000000000000 ] # b - 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symbol: Ag # 108 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 107.868200 reduced_to: 91born_effective_charge:- # 1 (K) - [ 0.958012290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.958012290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.307625140000000 ]- # 2 (K) - [ 0.958012290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.958012290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.307625140000000 ]- # 3 (Se) - [ -3.235844040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.235844040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.995723230000000 ]- # 4 (Se) - [ -3.235844040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.235844040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.995723230000000 ]- # 5 (Ag) - [ 2.277831750000000, 0.000000000000000, 0.000000000000000 ] - 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