# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b7f97a9e-4d3a-44b7-9070-1817cd18b609/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 NaBeAs / P6_3/mmc (194) / materials id 9573](https://mdr.nims.go.jp/datasets/52c48823-01e6-4867-8415-90000dd172d6) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.801532140000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.900766060000000, 3.292223400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.820851149999999 ] # c points: - symbol: Be # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 9.012182 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: As # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.263051833622009, 0.151873046455317, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.303746094508653, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.113367744562836 ] # c*unit_cell: lattice: - [ 3.801532140000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.900766060000000, 3.292223400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.820851149999999 ] # c points: - symbol: Be # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 6supercell: lattice: - [ 11.404596420000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.702298180000000, 9.876670200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.641702299999999 ] # c points: - symbol: Be # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.375000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.375000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.375000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.375000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.375000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.375000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.375000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.375000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.375000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 10 coordinates: [ 0.111111110000000, 0.222222223333333, 0.875000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 11 coordinates: [ 0.444444443333333, 0.222222223333333, 0.875000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 12 coordinates: [ 0.777777776666667, 0.222222223333333, 0.875000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 13 coordinates: [ 0.111111110000000, 0.555555556666667, 0.875000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 14 coordinates: [ 0.444444443333333, 0.555555556666667, 0.875000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 15 coordinates: [ 0.777777776666667, 0.555555556666667, 0.875000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 16 coordinates: [ 0.111111110000000, 0.888888890000000, 0.875000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 17 coordinates: [ 0.444444443333333, 0.888888890000000, 0.875000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 18 coordinates: [ 0.777777776666667, 0.888888890000000, 0.875000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.125000000000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.125000000000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.125000000000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.125000000000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.125000000000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.125000000000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.125000000000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.125000000000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.125000000000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.625000000000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.625000000000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.625000000000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.625000000000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.625000000000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.625000000000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.625000000000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.625000000000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.625000000000000 ] mass: 9.012182 reduced_to: 19 - symbol: Na # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: As # 73 coordinates: [ 0.222222223333333, 0.111111110000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 74 coordinates: [ 0.555555556666667, 0.111111110000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 75 coordinates: [ 0.888888890000000, 0.111111110000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.375000000000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.375000000000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.375000000000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.375000000000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.375000000000000 ] mass: 74.921600 reduced_to: 73 - 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symbol: As # 99 coordinates: [ 0.777777776666667, 0.888888890000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.625000000000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.625000000000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.625000000000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.625000000000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.625000000000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.625000000000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 91born_effective_charge:- # 1 (Be) - [ 1.690134130000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.690134130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.081926470000000 ]- # 2 (Be) - [ 1.690134130000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.690134130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.081926470000000 ]- # 3 (Na) - [ 1.090099990000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.090099990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.438242650000000 ]- # 4 (Na) - [ 1.090099990000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.090099990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.438242650000000 ]- # 5 (As) - [ -2.780234120000000, 0.000000000000000, 0.000000000000000 ] - 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