# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3661f6dd-87a4-4250-854c-5196189183f0/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 Ba(CdP)2 / P-3m1 (164) / materials id 8279](https://mdr.nims.go.jp/datasets/41ee0e4d-fa20-457e-a31a-46ff0882ec03) ## 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: - [ 4.375315840000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.187657920000000, 3.789134660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.481548980000000 ] # c points: - symbol: P # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.265799030000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.734200970000000 ] mass: 30.973762 - symbol: Cd # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.630968950000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.369031050000000 ] mass: 112.411000 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.228554928734013, 0.131956249873685, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.263912499747370, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.133662160426035 ] # c*unit_cell: lattice: - [ 4.375315840000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.187657920000000, 3.789134660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.481548980000000 ] # c points: - symbol: P # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.265799030000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.734200970000000 ] mass: 30.973762 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.630968950000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.369031050000000 ] mass: 112.411000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 5supercell: lattice: - [ 13.125947520000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.562973760000000, 11.367403980000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.963097960000001 ] # c points: - symbol: P # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.132899515000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.132899515000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.132899515000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.132899515000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.132899515000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.132899515000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.132899515000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.132899515000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.132899515000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 10 coordinates: [ 0.111111110000000, 0.222222223333333, 0.632899515000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 11 coordinates: [ 0.444444443333333, 0.222222223333333, 0.632899515000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 12 coordinates: [ 0.777777776666667, 0.222222223333333, 0.632899515000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 13 coordinates: [ 0.111111110000000, 0.555555556666667, 0.632899515000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 14 coordinates: [ 0.444444443333333, 0.555555556666667, 0.632899515000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 15 coordinates: [ 0.777777776666667, 0.555555556666667, 0.632899515000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 16 coordinates: [ 0.111111110000000, 0.888888890000000, 0.632899515000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 17 coordinates: [ 0.444444443333333, 0.888888890000000, 0.632899515000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 18 coordinates: [ 0.777777776666667, 0.888888890000000, 0.632899515000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.367100485000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.367100485000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.367100485000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.367100485000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.367100485000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.367100485000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.367100485000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.367100485000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.367100485000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.867100485000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.867100485000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.867100485000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.867100485000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.867100485000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.867100485000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.867100485000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.867100485000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.867100485000000 ] mass: 30.973762 reduced_to: 19 - symbol: Cd # 37 coordinates: [ 0.111111110000000, 0.222222223333333, 0.315484475000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 38 coordinates: [ 0.444444443333333, 0.222222223333333, 0.315484475000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 39 coordinates: [ 0.777777776666667, 0.222222223333333, 0.315484475000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 40 coordinates: [ 0.111111110000000, 0.555555556666667, 0.315484475000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 41 coordinates: [ 0.444444443333333, 0.555555556666667, 0.315484475000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 42 coordinates: [ 0.777777776666667, 0.555555556666667, 0.315484475000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 43 coordinates: [ 0.111111110000000, 0.888888890000000, 0.315484475000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 44 coordinates: [ 0.444444443333333, 0.888888890000000, 0.315484475000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 45 coordinates: [ 0.777777776666667, 0.888888890000000, 0.315484475000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.815484475000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.815484475000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.815484475000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.815484475000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.815484475000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.815484475000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.815484475000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.815484475000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.815484475000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.184515525000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.184515525000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.184515525000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.184515525000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.184515525000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.184515525000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.184515525000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.184515525000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.184515525000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.684515525000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.684515525000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.684515525000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.684515525000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.684515525000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.684515525000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.684515525000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.684515525000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.684515525000000 ] mass: 112.411000 reduced_to: 55 - symbol: Ba # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 137.327000 reduced_to: 73born_effective_charge:- # 1 (P) - [ -3.866275580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.866275580000000, 0.000000000000000 ] - 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