# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f13efed2-2e00-4745-bb00-ad166fc3f61d/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 NaClO4 / I-42m (121) / materials id 38103](https://mdr.nims.go.jp/datasets/1927baec-a526-41ec-928e-a8e124a5a502) ## 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: "I-42m" number: 121 Hall_symbol: "I -4 2"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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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[ 0.200236906691888, 0.200236906691888, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.994084340000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.994084340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.407328570000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.167121740000000, 0.167121740000000, 0.867076910000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.167121740000000, 0.832878260000000, 0.132923090000000 ] mass: 15.999400 reduced_to: 6 - 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