# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/de313183-4a44-44b6-82c7-4e8ab1bf93ca/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 NaHF2 / R-3m (166) / materials id 27837](https://mdr.nims.go.jp/datasets/4356505f-cb24-4c8d-a2d1-21ff2e31d9cc) ## 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: "R-3m" number: 166 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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[ 0.000000000000000, 0.000000000000000, 13.764216429999999 ] # c points: - symbol: H # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 1.007940 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.249777930000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.083555400000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.583111270000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.416888730000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.916444600000000 ] mass: 18.998403 reduced_to: 4 - 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symbol: Na # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 22.989769 reduced_to: 82born_effective_charge:- # 1 (H) - [ 0.338932750000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.338932740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.959022510000000 ]- # 2 (F) - [ -0.686811650000000, -0.000000000000000, -0.000000000000000 ] - 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