# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3c09535a-eae2-4a85-b749-8312a3b49ebd/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 K2NaGaP2 / Ibam (72) / materials id 9666](https://mdr.nims.go.jp/datasets/76cbeeb0-1f52-4019-ab6f-0f5392e7ec27) ## 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: "Ibam" number: 72 Hall_symbol: "-I 2 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - 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symbol: K # 9 coordinates: [ 0.174661750000000, 0.244221990000000, 0.418883740000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.825338250000000, 0.755778010000000, 0.581116260000000 ] mass: 39.098300 - symbol: Ga # 11 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 12 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.069227656931045, 0.157476143702776 ] # a* - [ 0.152324438331509, 0.000000000000000, 0.157476143702776 ] # b* - [ 0.152324438331509, 0.069227656931045, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.564934760000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.445093829999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.350168200000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - 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symbol: K # 20 coordinates: [ 0.755778010000000, 0.825338250000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 16 - symbol: Ga # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 22 - symbol: Ga # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 22supercell: lattice: - [ 13.129869520000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.445093829999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.050504600000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - 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