# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/21b1f8c8-b7f6-43e8-8490-04a7a579c9ca/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 Ba3MgTa2O9 / P-3m1 (164) / materials id 6325](https://mdr.nims.go.jp/datasets/f2d367e7-5b4b-478b-9078-49c4fec6218e) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.770956150000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.885478070000000, 4.997794630000000, 0.000000000000000 ] # b - 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symbol: Mg # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Ba # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.663117900000000 ] mass: 137.327000 - symbol: Ba # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.336882100000000 ] mass: 137.327000 - symbol: Ta # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.176367360000000 ] mass: 180.947880 - symbol: Ta # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.823632640000000 ] mass: 180.947880 reciprocal_lattice: # without 2pi - [ 0.173281510725047, 0.100044126689854, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.200088253726424, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.141014027273063 ] # c*unit_cell: lattice: - [ 5.770956150000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.885478070000000, 4.997794630000000, 0.000000000000000 ] # b - 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symbol: Ba # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.331558950000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.331558950000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.331558950000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.331558950000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.831558950000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.831558950000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.831558950000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.831558950000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 89 - 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symbol: Ba # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.168441050000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.168441050000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.668441050000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.668441050000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.668441050000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.668441050000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ta # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.088183680000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.088183680000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.088183680000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.088183680000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.588183680000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.588183680000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.588183680000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.588183680000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 113 coordinates: [ 0.333333335000000, 0.166666665000000, 0.411816320000000 ] mass: 180.947880 reduced_to: 113 - symbol: Ta # 114 coordinates: [ 0.833333335000000, 0.166666665000000, 0.411816320000000 ] mass: 180.947880 reduced_to: 113 - symbol: Ta # 115 coordinates: [ 0.333333335000000, 0.666666665000000, 0.411816320000000 ] mass: 180.947880 reduced_to: 113 - symbol: Ta # 116 coordinates: [ 0.833333335000000, 0.666666665000000, 0.411816320000000 ] mass: 180.947880 reduced_to: 113 - symbol: Ta # 117 coordinates: [ 0.333333335000000, 0.166666665000000, 0.911816320000000 ] mass: 180.947880 reduced_to: 113 - symbol: Ta # 118 coordinates: [ 0.833333335000000, 0.166666665000000, 0.911816320000000 ] mass: 180.947880 reduced_to: 113 - symbol: Ta # 119 coordinates: [ 0.333333335000000, 0.666666665000000, 0.911816320000000 ] mass: 180.947880 reduced_to: 113 - symbol: Ta # 120 coordinates: [ 0.833333335000000, 0.666666665000000, 0.911816320000000 ] mass: 180.947880 reduced_to: 113born_effective_charge:- # 1 (O) - [ -2.814087360000000, 0.463383060000000, 0.547930260000000 ] - [ 0.463383060000000, -2.279018690000000, -0.316347680000000 ] - [ 0.666028590000000, -0.384531790000000, -2.493802540000000 ]- # 2 (O) - [ -2.011484355856632, 0.000000001299947, -0.000000003167888 ] - [ -0.000000000310795, -3.081621694143369, 0.632695364390599 ] - [ 0.000000004281490, 0.769063573916887, -2.493802540000000 ]- # 3 (O) - 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