# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c4f46fd5-d70a-476f-9875-8c9f2e3cf7bd/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 Cs2HfF6 / P-3m1 (164) / materials id 13948](https://mdr.nims.go.jp/datasets/4d863aa5-c921-45ec-814e-3ef058a63df9) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 6.317399200000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.158699600000000, 5.471028200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.978513260000000 ] # c points: - symbol: F # 1 coordinates: [ 0.847953560000000, 0.152046440000000, 0.221620650000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.304092880000000, 0.152046440000000, 0.221620650000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.847953560000000, 0.695907120000000, 0.221620650000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.152046440000000, 0.847953560000000, 0.778379350000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.695907120000000, 0.847953560000000, 0.778379350000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.152046440000000, 0.304092880000000, 0.778379350000000 ] mass: 18.998403 - symbol: Cs # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.304900190000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.695099810000000 ] mass: 132.905452 - symbol: Hf # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reciprocal_lattice: # without 2pi - [ 0.158292988671667, 0.091390499504280, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.182780999008559, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.200863178980465 ] # c*unit_cell: lattice: - [ 6.317399200000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.158699600000000, 5.471028200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.978513260000000 ] # c points: - symbol: F # 1 coordinates: [ 0.847953560000000, 0.152046440000000, 0.221620650000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.304092880000000, 0.152046440000000, 0.221620650000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.847953560000000, 0.695907120000000, 0.221620650000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.152046440000000, 0.847953560000000, 0.778379350000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.695907120000000, 0.847953560000000, 0.778379350000000 ] mass: 18.998403 reduced_to: 5 - 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