# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5434d802-b8b6-47aa-a980-9c9b44df5f47/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 Na5AlP2(O4F)2 / P-3 (147) / materials id 555488](https://mdr.nims.go.jp/datasets/4bfe7a7b-ccba-4d09-9bbc-08e533da6e32) ## 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-3" number: 147 Hall_symbol: "-P 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.480440229999999, 0.000000010000000, 0.000000000000000 ] # a - [ -5.240220130000000, 9.076327480000000, 0.000000000000000 ] # b - 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symbol: Na # 10 coordinates: [ 0.315120810000000, 0.145222910000000, 0.265580560000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.916488900000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Al # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: P # 19 coordinates: [ 0.813674400000000, 0.629431620000000, 0.749478830000000 ] mass: 30.973762 - 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[ -5.240220130000000, 9.076327480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.214150280000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.041755550000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.541755550000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.237233435000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.737233435000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.169897920000000, 0.315120810000000, 0.367209720000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.169897920000000, 0.315120810000000, 0.867209720000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.145222910000000, 0.830102080000000, 0.367209720000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.145222910000000, 0.830102080000000, 0.867209720000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.830102080000000, 0.684879190000000, 0.132790280000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.830102080000000, 0.684879190000000, 0.632790280000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.854777090000000, 0.169897920000000, 0.132790280000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.854777090000000, 0.169897920000000, 0.632790280000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.684879190000000, 0.854777090000000, 0.367209720000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.684879190000000, 0.854777090000000, 0.867209720000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.262766565000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.762766565000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.315120810000000, 0.145222910000000, 0.132790280000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.315120810000000, 0.145222910000000, 0.632790280000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.458244450000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.958244450000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 25 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Al # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 31 - symbol: Al # 32 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 31 - symbol: Al # 33 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 35 - symbol: Al # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 35 - symbol: P # 37 coordinates: [ 0.813674400000000, 0.629431620000000, 0.374739415000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.813674400000000, 0.629431620000000, 0.874739415000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 39 coordinates: [ 0.370568380000000, 0.184242780000000, 0.374739415000000 ] mass: 30.973762 reduced_to: 39 - symbol: P # 40 coordinates: [ 0.370568380000000, 0.184242780000000, 0.874739415000000 ] mass: 30.973762 reduced_to: 39 - symbol: P # 41 coordinates: [ 0.629431620000000, 0.815757220000000, 0.125260585000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.629431620000000, 0.815757220000000, 0.625260585000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 43 coordinates: [ 0.186325600000000, 0.370568380000000, 0.125260585000000 ] mass: 30.973762 reduced_to: 43 - symbol: P # 44 coordinates: [ 0.186325600000000, 0.370568380000000, 0.625260585000000 ] mass: 30.973762 reduced_to: 43 - 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