# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/78acaeaa-536f-4ce9-a7b5-4e3f41e1f3f7/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(MgP)2 / P-3m1 (164) / materials id 8278](https://mdr.nims.go.jp/datasets/5e449d21-b7ec-4a74-8a1d-aac28d9408e0) ## 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: - [ 4.351914180000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.175957090000000, 3.768868240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.521904390000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.376171300000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.623828700000000 ] mass: 24.305000 - symbol: P # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.725368580000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.274631420000000 ] mass: 30.973762 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.229783943028031, 0.132665821185619, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.265331642371239, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.132945055952778 ] # c*unit_cell: lattice: - [ 4.351914180000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.175957090000000, 3.768868240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.521904390000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.376171300000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.623828700000000 ] mass: 24.305000 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.725368580000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.274631420000000 ] mass: 30.973762 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 5supercell: lattice: - [ 13.055742539999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.527871269999999, 11.306604720000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.043808780000001 ] # c points: - symbol: Mg # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.188085650000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.188085650000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.188085650000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.188085650000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.188085650000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.188085650000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.188085650000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.188085650000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.188085650000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.688085650000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.688085650000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.688085650000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.688085650000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.688085650000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.688085650000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.688085650000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.688085650000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.688085650000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.311914350000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.311914350000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.311914350000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.311914350000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.311914350000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.311914350000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.311914350000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.311914350000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.311914350000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.811914350000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.811914350000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.811914350000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 31 coordinates: [ 0.111111110000000, 0.555555556666667, 0.811914350000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 32 coordinates: [ 0.444444443333333, 0.555555556666667, 0.811914350000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 33 coordinates: [ 0.777777776666667, 0.555555556666667, 0.811914350000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 34 coordinates: [ 0.111111110000000, 0.888888890000000, 0.811914350000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 35 coordinates: [ 0.444444443333333, 0.888888890000000, 0.811914350000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 36 coordinates: [ 0.777777776666667, 0.888888890000000, 0.811914350000000 ] mass: 24.305000 reduced_to: 19 - symbol: P # 37 coordinates: [ 0.222222223333333, 0.111111110000000, 0.362684290000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.555555556666667, 0.111111110000000, 0.362684290000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 39 coordinates: [ 0.888888890000000, 0.111111110000000, 0.362684290000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 40 coordinates: [ 0.222222223333333, 0.444444443333333, 0.362684290000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 41 coordinates: [ 0.555555556666667, 0.444444443333333, 0.362684290000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 42 coordinates: [ 0.888888890000000, 0.444444443333333, 0.362684290000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 43 coordinates: [ 0.222222223333333, 0.777777776666667, 0.362684290000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 44 coordinates: [ 0.555555556666667, 0.777777776666667, 0.362684290000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 45 coordinates: [ 0.888888890000000, 0.777777776666667, 0.362684290000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 46 coordinates: [ 0.222222223333333, 0.111111110000000, 0.862684290000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 47 coordinates: [ 0.555555556666667, 0.111111110000000, 0.862684290000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 48 coordinates: [ 0.888888890000000, 0.111111110000000, 0.862684290000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 49 coordinates: [ 0.222222223333333, 0.444444443333333, 0.862684290000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 50 coordinates: [ 0.555555556666667, 0.444444443333333, 0.862684290000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 51 coordinates: [ 0.888888890000000, 0.444444443333333, 0.862684290000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 52 coordinates: [ 0.222222223333333, 0.777777776666667, 0.862684290000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 53 coordinates: [ 0.555555556666667, 0.777777776666667, 0.862684290000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 54 coordinates: [ 0.888888890000000, 0.777777776666667, 0.862684290000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 55 coordinates: [ 0.111111110000000, 0.222222223333333, 0.137315710000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 56 coordinates: [ 0.444444443333333, 0.222222223333333, 0.137315710000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.137315710000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.137315710000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.137315710000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.137315710000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.137315710000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.137315710000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.137315710000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 64 coordinates: [ 0.111111110000000, 0.222222223333333, 0.637315710000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 65 coordinates: [ 0.444444443333333, 0.222222223333333, 0.637315710000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 66 coordinates: [ 0.777777776666667, 0.222222223333333, 0.637315710000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 67 coordinates: [ 0.111111110000000, 0.555555556666667, 0.637315710000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 68 coordinates: [ 0.444444443333333, 0.555555556666667, 0.637315710000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 69 coordinates: [ 0.777777776666667, 0.555555556666667, 0.637315710000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 70 coordinates: [ 0.111111110000000, 0.888888890000000, 0.637315710000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 71 coordinates: [ 0.444444443333333, 0.888888890000000, 0.637315710000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 72 coordinates: [ 0.777777776666667, 0.888888890000000, 0.637315710000000 ] mass: 30.973762 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 (Mg) - [ 1.850792070000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.850792070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.702612400000000 ]- # 2 (Mg) - [ 1.850792070000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.850792070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.702612400000000 ]- # 3 (P) - [ -3.265171440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.265171440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.341336410000000 ]- # 4 (P) - [ -3.265171440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.265171440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.341336410000000 ]- # 5 (Ba) - [ 2.828758740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.828758740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.277448020000000 ]dielectric_constant: - [ 10.034709250000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 10.034709250000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.117685540000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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