# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0c05ab9a-78bc-4940-8932-af0a9a5f53e9/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 NaHS / R3m (160) / materials id 36582](https://mdr.nims.go.jp/datasets/02d1f418-9254-4b42-85e8-3850d2d68c49) ## 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: "R3m" number: 160 Hall_symbol: "R 3 -2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: H # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.146120320000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.479453660000000 ] mass: 1.007940 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166111420000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.499444760000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.832778090000000 ] mass: 22.989769 reduced_to: 4 - symbol: S # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.657101600000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.990434930000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.323768270000000 ] mass: 32.065000 reduced_to: 7supercell: lattice: - [ 13.208670659999999, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: H # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.479453660000000 ] mass: 1.007940 reduced_to: 1 - symbol: Na # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166111420000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166111420000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166111420000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 31 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166111420000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 32 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166111420000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 33 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166111420000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 34 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166111420000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 35 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166111420000000 ] mass: 22.989769 reduced_to: 28 - 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