# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/930035d6-aff1-495a-aa40-e62cb0ae4d3e/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 CsNaSe / P4/nmm (129) / materials id 8658](https://mdr.nims.go.jp/datasets/8f219207-f865-4654-998c-f77b942472a3) ## 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: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.915889250000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.915889250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.117321900000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Se # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.800218700000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.199781300000000 ] mass: 78.960000 - symbol: Cs # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.650079030000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.349920970000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.203421995318548, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.203421995318548, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.123193340404549 ] # c*unit_cell: lattice: - [ 4.915889250000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.915889250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.117321900000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.800218700000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.199781300000000 ] mass: 78.960000 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.650079030000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.349920970000000 ] mass: 132.905452 reduced_to: 6supercell: lattice: - [ 14.747667750000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.747667750000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.234643800000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 16 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 17 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Se # 37 coordinates: [ 0.000000000000000, 0.166666666666667, 0.400109350000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.333333333333333, 0.166666666666667, 0.400109350000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.666666666666667, 0.166666666666667, 0.400109350000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.400109350000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.333333333333333, 0.500000000000000, 0.400109350000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 42 coordinates: [ 0.666666666666667, 0.500000000000000, 0.400109350000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 43 coordinates: [ 0.000000000000000, 0.833333333333333, 0.400109350000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 44 coordinates: [ 0.333333333333333, 0.833333333333333, 0.400109350000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 45 coordinates: [ 0.666666666666667, 0.833333333333333, 0.400109350000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 46 coordinates: [ 0.000000000000000, 0.166666666666667, 0.900109350000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 47 coordinates: [ 0.333333333333333, 0.166666666666667, 0.900109350000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 48 coordinates: [ 0.666666666666667, 0.166666666666667, 0.900109350000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.900109350000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 50 coordinates: [ 0.333333333333333, 0.500000000000000, 0.900109350000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 51 coordinates: [ 0.666666666666667, 0.500000000000000, 0.900109350000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 52 coordinates: [ 0.000000000000000, 0.833333333333333, 0.900109350000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 53 coordinates: [ 0.333333333333333, 0.833333333333333, 0.900109350000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 54 coordinates: [ 0.666666666666667, 0.833333333333333, 0.900109350000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 55 coordinates: [ 0.166666666666667, 0.000000000000000, 0.099890650000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.099890650000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 57 coordinates: [ 0.833333333333333, 0.000000000000000, 0.099890650000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 58 coordinates: [ 0.166666666666667, 0.333333333333333, 0.099890650000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 59 coordinates: [ 0.500000000000000, 0.333333333333333, 0.099890650000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 60 coordinates: [ 0.833333333333333, 0.333333333333333, 0.099890650000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 61 coordinates: [ 0.166666666666667, 0.666666666666667, 0.099890650000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 62 coordinates: [ 0.500000000000000, 0.666666666666667, 0.099890650000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 63 coordinates: [ 0.833333333333333, 0.666666666666667, 0.099890650000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 64 coordinates: [ 0.166666666666667, 0.000000000000000, 0.599890650000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 65 coordinates: [ 0.500000000000000, 0.000000000000000, 0.599890650000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 66 coordinates: [ 0.833333333333333, 0.000000000000000, 0.599890650000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 67 coordinates: [ 0.166666666666667, 0.333333333333333, 0.599890650000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 68 coordinates: [ 0.500000000000000, 0.333333333333333, 0.599890650000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 69 coordinates: [ 0.833333333333333, 0.333333333333333, 0.599890650000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 70 coordinates: [ 0.166666666666667, 0.666666666666667, 0.599890650000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 71 coordinates: [ 0.500000000000000, 0.666666666666667, 0.599890650000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 72 coordinates: [ 0.833333333333333, 0.666666666666667, 0.599890650000000 ] mass: 78.960000 reduced_to: 55 - symbol: Cs # 73 coordinates: [ 0.166666666666667, 0.000000000000000, 0.325039515000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.325039515000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 75 coordinates: [ 0.833333333333333, 0.000000000000000, 0.325039515000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 76 coordinates: [ 0.166666666666667, 0.333333333333333, 0.325039515000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 77 coordinates: [ 0.500000000000000, 0.333333333333333, 0.325039515000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 78 coordinates: [ 0.833333333333333, 0.333333333333333, 0.325039515000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 79 coordinates: [ 0.166666666666667, 0.666666666666667, 0.325039515000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 80 coordinates: [ 0.500000000000000, 0.666666666666667, 0.325039515000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 81 coordinates: [ 0.833333333333333, 0.666666666666667, 0.325039515000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 82 coordinates: [ 0.166666666666667, 0.000000000000000, 0.825039515000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 83 coordinates: [ 0.500000000000000, 0.000000000000000, 0.825039515000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 84 coordinates: [ 0.833333333333333, 0.000000000000000, 0.825039515000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 85 coordinates: [ 0.166666666666667, 0.333333333333333, 0.825039515000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 86 coordinates: [ 0.500000000000000, 0.333333333333333, 0.825039515000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 87 coordinates: [ 0.833333333333333, 0.333333333333333, 0.825039515000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 88 coordinates: [ 0.166666666666667, 0.666666666666667, 0.825039515000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 89 coordinates: [ 0.500000000000000, 0.666666666666667, 0.825039515000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 90 coordinates: [ 0.833333333333333, 0.666666666666667, 0.825039515000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 91 coordinates: [ 0.000000000000000, 0.166666666666667, 0.174960485000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 92 coordinates: [ 0.333333333333333, 0.166666666666667, 0.174960485000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 93 coordinates: [ 0.666666666666667, 0.166666666666667, 0.174960485000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 94 coordinates: [ 0.000000000000000, 0.500000000000000, 0.174960485000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 95 coordinates: [ 0.333333333333333, 0.500000000000000, 0.174960485000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 96 coordinates: [ 0.666666666666667, 0.500000000000000, 0.174960485000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 97 coordinates: [ 0.000000000000000, 0.833333333333333, 0.174960485000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 98 coordinates: [ 0.333333333333333, 0.833333333333333, 0.174960485000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 99 coordinates: [ 0.666666666666667, 0.833333333333333, 0.174960485000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 100 coordinates: [ 0.000000000000000, 0.166666666666667, 0.674960485000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 101 coordinates: [ 0.333333333333333, 0.166666666666667, 0.674960485000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 102 coordinates: [ 0.666666666666667, 0.166666666666667, 0.674960485000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.674960485000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 104 coordinates: [ 0.333333333333333, 0.500000000000000, 0.674960485000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 105 coordinates: [ 0.666666666666667, 0.500000000000000, 0.674960485000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 106 coordinates: [ 0.000000000000000, 0.833333333333333, 0.674960485000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 107 coordinates: [ 0.333333333333333, 0.833333333333333, 0.674960485000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 108 coordinates: [ 0.666666666666667, 0.833333333333333, 0.674960485000000 ] mass: 132.905452 reduced_to: 91born_effective_charge:- # 1 (Na) - [ 1.010928430000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.010928430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.923748400000000 ]- # 2 (Na) - [ 1.010928430000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.010928430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.923748400000000 ]- # 3 (Se) - [ -2.223244960000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.223244960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.123607080000000 ]- # 4 (Se) - [ -2.223244960000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.223244960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.123607080000000 ]- # 5 (Cs) - [ 1.212316530000000, 0.000000000000000, 0.000000000000000 ] - 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