# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6946ac45-38d9-41bd-9ce7-29b1ac07065b/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 K2NaAlP2 / Ibam (72) / materials id 9068](https://mdr.nims.go.jp/datasets/73f165fd-4e36-4be5-8932-b58b06d452be) ## 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: [ 0.323442520000000, 0.740303760000000, 0.063746280000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.676557480000000, 0.259696240000000, 0.936253720000000 ] mass: 39.098300 - symbol: K # 11 coordinates: [ 0.176557480000000, 0.240303760000000, 0.416861240000000 ] mass: 39.098300 - symbol: K # 12 coordinates: [ 0.823442520000000, 0.759696240000000, 0.583138760000000 ] mass: 39.098300 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.068683803421688, 0.159823474844176 ] # a* - [ 0.151938624259025, 0.000000000000000, 0.159823474844176 ] # b* - [ 0.151938624259025, 0.068683803421688, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.581604940000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.559473270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.256903130000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - 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