# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6ada2772-397a-45f4-925d-988470abd710/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 PF5 / P6_3/mmc (194) / materials id 8511](https://mdr.nims.go.jp/datasets/cef85285-a887-4e98-81d7-88f97d697bd2) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.656883690000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.828441840000000, 4.899004980000000, 0.000000000000000 ] # b - 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symbol: F # 10 coordinates: [ 0.650203320000000, 0.825101650000000, 0.250000000000000 ] mass: 18.998403 - symbol: P # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ 0.176775775285562, 0.102061541304275, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.204123082969391, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.159239005962671 ] # c*unit_cell: lattice: - [ 5.656883690000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.828441840000000, 4.899004980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.279868390000000 ] # c points: - symbol: F # 1 coordinates: [ 0.825101650000000, 0.650203320000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.174898350000000, 0.825101650000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 2 - 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