# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dae94f34-b513-4c04-9683-f6d41d2a27fd/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 Ba2SbAu / Fm-3m (225) / materials id 862631](https://mdr.nims.go.jp/datasets/4e87bb55-77a8-42be-9055-adcb215df169) ## 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: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 4.077934165000000, 4.077934165000000 ] # a - [ 4.077934165000000, 0.000000000000000, 4.077934165000000 ] # b - [ 4.077934165000000, 4.077934165000000, 0.000000000000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 - symbol: Sb # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 - symbol: Au # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ -0.122611101545334, 0.122611101545334, 0.122611101545334 ] # a* - [ 0.122611101545334, -0.122611101545334, 0.122611101545334 ] # b* - [ 0.122611101545334, 0.122611101545334, -0.122611101545334 ] # c*unit_cell: lattice: - [ 8.155868330000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.155868330000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.155868330000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 7 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Sb # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Au # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 13supercell: lattice: - [ 16.311736660000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.311736660000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.311736660000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.875000000000000, 0.875000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.875000000000000, 0.375000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.375000000000000, 0.875000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 14 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 15 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 16 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 17 coordinates: [ 0.375000000000000, 0.125000000000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 1 - 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symbol: Ba # 36 coordinates: [ 0.625000000000000, 0.875000000000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 37 coordinates: [ 0.125000000000000, 0.375000000000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 38 coordinates: [ 0.625000000000000, 0.375000000000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 39 coordinates: [ 0.125000000000000, 0.875000000000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 40 coordinates: [ 0.625000000000000, 0.875000000000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 41 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 42 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 43 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 44 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 45 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 46 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 47 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 48 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 49 coordinates: [ 0.125000000000000, 0.125000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 50 coordinates: [ 0.625000000000000, 0.125000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 51 coordinates: [ 0.125000000000000, 0.625000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 52 coordinates: [ 0.625000000000000, 0.625000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 53 coordinates: [ 0.125000000000000, 0.125000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 54 coordinates: [ 0.625000000000000, 0.125000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 55 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 56 coordinates: [ 0.625000000000000, 0.625000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 57 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 58 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 59 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 60 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 61 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 62 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 63 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 64 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Sb # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 78 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 81 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 82 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 89 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 65 - 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symbol: Au # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 105 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 106 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 107 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 108 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 109 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 110 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 111 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 112 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 113 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 114 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 115 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 116 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 117 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 118 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 119 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 120 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 121 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 122 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 123 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 124 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 125 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 126 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 127 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 128 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97born_effective_charge:- # 1 (Ba) - [ 4.244459990000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.244459990000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.244459990000000 ]- # 2 (Ba) - [ 4.244459990000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.244459990000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.244459990000000 ]- # 3 (Sb) - [ -7.413937790000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -7.413937790000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -7.413937790000000 ]- # 4 (Au) - [ -1.074982180000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.074982180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.074982180000000 ]dielectric_constant: - [ 42.147712069999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 42.147712069999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 42.147712069999997 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0288002400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005836900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003326600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001872100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003326600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001872100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000679400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001699200000000, 0.0000000000000000, 0.0000000000000000 ] - 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