# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d101ad73-da8e-43b9-bbf2-63f554bf1e81/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 GaN / F-43m (216) / materials id 830](https://mdr.nims.go.jp/datasets/d14a9da0-fd29-4323-b997-b408069197c7) ## 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: - 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symbol: N # 3 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: Ga # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 5supercell: lattice: - [ 8.990834820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.990834820000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.990834820000000 ] # c points: - symbol: N # 1 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 1 - 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symbol: Ga # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 57 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 58 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 59 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 60 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 61 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 62 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 63 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 33born_effective_charge:- # 1 (N) - 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