# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/40f83fee-aa58-41b0-9f29-f448227d4e33/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 NaN3 / R-3m (166) / materials id 22003](https://mdr.nims.go.jp/datasets/f7a3b252-5496-4307-9b51-daa1f334b926) ## 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, 15.272655220000001 ] # c points: - symbol: N # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.089247250000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.244086080000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.422580580000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.577419420000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.755913920000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.910752750000000 ] mass: 14.006700 reduced_to: 3 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 22.989769 reduced_to: 10supercell: lattice: - [ 10.899285570000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.449642800000000, 9.439058189999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.272655220000001 ] # c points: - symbol: N # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.089247250000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.089247250000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.089247250000000 ] mass: 14.006700 reduced_to: 1 - 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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 (N) - [ -0.500139450000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -0.500139450000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.207583490000000 ]- # 2 (N) - [ -0.038376930000000, -0.000000000000000, 0.000000000000000 ] - 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