# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/99cc6766-1763-47cd-beca-5ddb75ea5146/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 Na4Al3Si3HO13 / R3c (161) / materials id 39140](https://mdr.nims.go.jp/datasets/bc74c11b-4b36-4699-91c5-15d9f08108cf) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R3c" number: 161 Hall_symbol: "R 3 -2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Na # 9 coordinates: [ 0.167768100000000, 0.843636520000002, 0.842864210000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.147477410000000, 0.147477410000000, 0.147477410000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.343636520000000, 0.667768100000001, 0.342864200000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.342864200000000, 0.343636520000001, 0.667768100000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.647477410000000, 0.647477410000002, 0.647477410000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.667768100000000, 0.342864200000001, 0.343636520000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.843636520000000, 0.842864210000002, 0.167768100000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.842864210000000, 0.167768100000002, 0.843636520000000 ] mass: 22.989769 - symbol: O # 17 coordinates: [ 0.985223970000000, 0.985223970000003, 0.985223970000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.077517970000000, 0.636735910000001, 0.355653670000000 ] mass: 15.999400 - 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