# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2c837a6e-9380-49d7-8ef2-b752fc4b15b6/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 Mg(BeAs)2 / P-3m1 (164) / materials id 865185](https://mdr.nims.go.jp/datasets/0e9a57e0-9965-4aaa-9251-5935b55b1d0b) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.764835670000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.882417840000000, 3.260443330000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.393837770000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Be # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.375020650000000 ] mass: 9.012182 - symbol: Be # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.624979350000000 ] mass: 9.012182 - symbol: As # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.263728140000000 ] mass: 74.921600 - symbol: As # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.736271860000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.265615842935317, 0.153353378887919, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.306706756961177, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.156400590063767 ] # c*unit_cell: lattice: - [ 3.764835670000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.882417840000000, 3.260443330000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.393837770000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.375020650000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.624979350000000 ] mass: 9.012182 reduced_to: 3 - symbol: As # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.263728140000000 ] mass: 74.921600 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.736271860000000 ] mass: 74.921600 reduced_to: 5supercell: lattice: - [ 11.294507010000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.647253520000000, 9.781329990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.787675540000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Be # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.187510325000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.187510325000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.187510325000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.187510325000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.187510325000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.187510325000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.187510325000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.187510325000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.187510325000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.687510325000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.687510325000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.687510325000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.687510325000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.687510325000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.687510325000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.687510325000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.687510325000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.687510325000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 37 coordinates: [ 0.111111110000000, 0.222222223333333, 0.312489675000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 38 coordinates: [ 0.444444443333333, 0.222222223333333, 0.312489675000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 39 coordinates: [ 0.777777776666667, 0.222222223333333, 0.312489675000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 40 coordinates: [ 0.111111110000000, 0.555555556666667, 0.312489675000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 41 coordinates: [ 0.444444443333333, 0.555555556666667, 0.312489675000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 42 coordinates: [ 0.777777776666667, 0.555555556666667, 0.312489675000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 43 coordinates: [ 0.111111110000000, 0.888888890000000, 0.312489675000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 44 coordinates: [ 0.444444443333333, 0.888888890000000, 0.312489675000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 45 coordinates: [ 0.777777776666667, 0.888888890000000, 0.312489675000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.812489675000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.812489675000000 ] mass: 9.012182 reduced_to: 37 - 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symbol: As # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.131864070000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.131864070000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.131864070000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.131864070000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.131864070000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.131864070000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.131864070000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 64 coordinates: [ 0.111111110000000, 0.222222223333333, 0.631864070000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 65 coordinates: [ 0.444444443333333, 0.222222223333333, 0.631864070000000 ] mass: 74.921600 reduced_to: 55 - 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symbol: As # 75 coordinates: [ 0.888888890000000, 0.111111110000000, 0.368135930000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.368135930000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.368135930000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.368135930000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.368135930000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.368135930000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 81 coordinates: [ 0.888888890000000, 0.777777776666667, 0.368135930000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.868135930000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.868135930000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.868135930000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.868135930000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.868135930000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.868135930000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.868135930000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.868135930000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.868135930000000 ] mass: 74.921600 reduced_to: 73born_effective_charge:- # 1 (Mg) - [ 2.588930430000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.588930430000000, 0.000000000000000 ] - 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