# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ee9e93f2-f5f3-414a-bf7e-3304a32e6d50/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 Ba3SrTa2O9 / P-3m1 (164) / materials id 7980](https://mdr.nims.go.jp/datasets/65cf913b-ccc3-40ec-af2f-a47534673ec0) ## 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: - [ 5.943370770000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.971685390000000, 5.147110070000000, 0.000000000000000 ] # b - 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symbol: Sr # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Ba # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.309156460000000 ] mass: 137.327000 - symbol: Ba # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.690843540000000 ] mass: 137.327000 - symbol: Ta # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.835873730000000 ] mass: 180.947880 - symbol: Ta # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.164126270000000 ] mass: 180.947880 reciprocal_lattice: # without 2pi - [ 0.168254688912837, 0.097141890117239, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.194283779907586, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.132056105520741 ] # c*unit_cell: lattice: - [ 5.943370770000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.971685390000000, 5.147110070000000, 0.000000000000000 ] # b - 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symbol: Ba # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.154578230000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.154578230000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.154578230000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.154578230000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.654578230000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.654578230000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.654578230000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.654578230000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.345421770000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.345421770000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.345421770000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.345421770000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.845421770000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.845421770000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.845421770000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.845421770000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ta # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.417936865000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.417936865000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.417936865000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.417936865000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.917936865000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.917936865000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.917936865000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.917936865000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 113 coordinates: [ 0.333333335000000, 0.166666665000000, 0.082063135000000 ] mass: 180.947880 reduced_to: 113 - symbol: Ta # 114 coordinates: [ 0.833333335000000, 0.166666665000000, 0.082063135000000 ] mass: 180.947880 reduced_to: 113 - symbol: Ta # 115 coordinates: [ 0.333333335000000, 0.666666665000000, 0.082063135000000 ] mass: 180.947880 reduced_to: 113 - symbol: Ta # 116 coordinates: [ 0.833333335000000, 0.666666665000000, 0.082063135000000 ] mass: 180.947880 reduced_to: 113 - symbol: Ta # 117 coordinates: [ 0.333333335000000, 0.166666665000000, 0.582063135000000 ] mass: 180.947880 reduced_to: 113 - symbol: Ta # 118 coordinates: [ 0.833333335000000, 0.166666665000000, 0.582063135000000 ] mass: 180.947880 reduced_to: 113 - symbol: Ta # 119 coordinates: [ 0.333333335000000, 0.666666665000000, 0.582063135000000 ] mass: 180.947880 reduced_to: 113 - symbol: Ta # 120 coordinates: [ 0.833333335000000, 0.666666665000000, 0.582063135000000 ] mass: 180.947880 reduced_to: 113born_effective_charge:- # 1 (O) - [ -1.849990660000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -4.111741310000000, -1.425006450000000 ] - [ -0.000000000000000, -1.224770510000000, -2.591503370000000 ]- # 2 (O) - [ -3.546303647500000, -0.979366758138220, 1.234091786033728 ] - [ -0.979366761787747, -2.415428322500000, 0.712503226198820 ] - [ 1.060682375657646, 0.612385253969633, -2.591503370000000 ]- # 3 (O) - 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