# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ea07c2fe-1532-4e9b-9356-5e8307ab28a7/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 BaGaBO3F2 / P6_3/m (176) / materials id 10509](https://mdr.nims.go.jp/datasets/b0874cb1-5349-4fd0-b574-f5ecb952d055) ## 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: "P6_3/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.889559950000000, 0.000000010000000, 0.000000000000000 ] # a - [ -2.444779990000000, 4.234483120000000, 0.000000000000000 ] # b - 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symbol: Ga # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ba # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 121 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 122 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 123 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 124 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 125 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 126 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 127 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 128 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 121born_effective_charge:- # 1 (B) - [ 2.760660950000000, 0.411114240000000, 0.000000000000000 ] - [ -0.411114240000000, 2.760660950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.830755730000000 ]- # 2 (B) - [ 2.760660950000000, 0.411114240000000, 0.000000000000000 ] - [ -0.411114240000000, 2.760660950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.830755730000000 ]- # 3 (O) - 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