# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1e416042-6dfb-48cf-9f8b-9854ac33cfa8/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 CuCl / F-43m (216) / materials id 22914](https://mdr.nims.go.jp/datasets/e170374e-9ba7-4f84-96f7-e301afa490b4) ## 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: "F-43m" number: 216 Hall_symbol: "F -4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 2.637275525000000, 2.637275525000000 ] # a - [ 2.637275525000000, 0.000000000000000, 2.637275525000000 ] # b - [ 2.637275525000000, 2.637275525000000, 0.000000000000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cu # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reciprocal_lattice: # without 2pi - [ -0.189589595497422, 0.189589595497422, 0.189589595497422 ] # a* - [ 0.189589595497422, -0.189589595497422, 0.189589595497422 ] # b* - [ 0.189589595497422, 0.189589595497422, -0.189589595497422 ] # c*unit_cell: lattice: - [ 5.274551050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.274551050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.274551050000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 5supercell: lattice: - [ 10.549102100000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.549102100000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.549102100000001 ] # c points: - symbol: Cl # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cu # 33 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 36 coordinates: [ 0.875000000000000, 0.875000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 37 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 38 coordinates: [ 0.875000000000000, 0.375000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 39 coordinates: [ 0.375000000000000, 0.875000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 40 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 41 coordinates: [ 0.375000000000000, 0.125000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 42 coordinates: [ 0.875000000000000, 0.125000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 43 coordinates: [ 0.375000000000000, 0.625000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 44 coordinates: [ 0.875000000000000, 0.625000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 45 coordinates: [ 0.375000000000000, 0.125000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 46 coordinates: [ 0.875000000000000, 0.125000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 47 coordinates: [ 0.375000000000000, 0.625000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 48 coordinates: [ 0.875000000000000, 0.625000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 49 coordinates: [ 0.125000000000000, 0.375000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 50 coordinates: [ 0.625000000000000, 0.375000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 51 coordinates: [ 0.125000000000000, 0.875000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 52 coordinates: [ 0.625000000000000, 0.875000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 53 coordinates: [ 0.125000000000000, 0.375000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 54 coordinates: [ 0.625000000000000, 0.375000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 55 coordinates: [ 0.125000000000000, 0.875000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 56 coordinates: [ 0.625000000000000, 0.875000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 57 coordinates: [ 0.125000000000000, 0.125000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 58 coordinates: [ 0.625000000000000, 0.125000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 59 coordinates: [ 0.125000000000000, 0.625000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 60 coordinates: [ 0.625000000000000, 0.625000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 61 coordinates: [ 0.125000000000000, 0.125000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 62 coordinates: [ 0.625000000000000, 0.125000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 63 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 64 coordinates: [ 0.625000000000000, 0.625000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 33born_effective_charge:- # 1 (Cl) - [ -1.208417730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.208417730000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.208417730000000 ]- # 2 (Cu) - [ 1.208417730000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.208417730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.208417730000000 ]dielectric_constant: - [ 7.432767050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.432767050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.432767050000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0617820000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001759000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001604200000000, 0.0000000000000000, 0.0000000000000000 ] - 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