# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7e3eae62-eb76-4ff0-8017-41139c7addea/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 NaTlO2 / R-3m (166) / materials id 3056](https://mdr.nims.go.jp/datasets/1133b29c-ae97-4861-a98d-813d5f4d77d9) ## 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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symbol: Na # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 73 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 74 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 75 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 81 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 22.989769 reduced_to: 55 - symbol: Tl # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 82 - 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symbol: Tl # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 204.383300 reduced_to: 82born_effective_charge:- # 1 (O) - [ -2.371935230000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.371935230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.530978880000000 ]- # 2 (O) - [ -2.371935230000000, 0.000000000000000, 0.000000000000000 ] - 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