# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5fd51aef-30c0-4b54-97a4-95a17f85f895/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 Ba3MgSb2O9 / P6_3/mmc (194) / materials id 16978](https://mdr.nims.go.jp/datasets/daee2ef3-7a6d-4ea8-95cd-7645157bf6d1) ## 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/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.852300370000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.926150180000000, 5.068240790000000, 0.000000000000000 ] # b - 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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: 117 - symbol: Ba # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 117 - symbol: Ba # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 117 - symbol: Ba # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 117born_effective_charge:- # 1 (O) - [ -1.865853770000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.381823470000000, 0.304439640000000 ] - [ 0.000000000000000, 0.391775380000000, -2.110015690000000 ]- # 2 (O) - [ -2.252831045000000, 0.223421433465797, 0.263652462107121 ] - [ 0.223421434317238, -1.994846195000000, -0.152219820260103 ] - [ 0.339287431724050, -0.195887689665281, -2.110015690000000 ]- # 3 (O) - [ -2.252831045000000, -0.223421434229331, -0.263652462107121 ] - [ -0.223421433553704, -1.994846195000000, -0.152219819739897 ] - [ -0.339287431724050, -0.195887690334719, -2.110015690000000 ]- # 4 (O) - [ -2.252831045000000, -0.223421434229331, 0.263652462107121 ] - [ -0.223421433553704, -1.994846195000000, 0.152219819739897 ] - [ 0.339287431724050, 0.195887690334719, -2.110015690000000 ]- # 5 (O) - [ -2.252831045000000, 0.223421433465797, 0.263652462107121 ] - [ 0.223421434317238, -1.994846195000000, -0.152219820260103 ] - [ 0.339287431724050, -0.195887689665281, -2.110015690000000 ]- # 6 (O) - [ -1.865853770000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.381823470000000, -0.304439640000000 ] - [ -0.000000000000000, -0.391775380000000, -2.110015690000000 ]- # 7 (O) - [ -2.252831045000000, 0.223421433465797, -0.263652462107121 ] - [ 0.223421434317238, -1.994846195000000, 0.152219820260103 ] - [ -0.339287431724050, 0.195887689665281, -2.110015690000000 ]- # 8 (O) - [ -1.865853770000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.381823470000000, -0.304439640000000 ] - [ -0.000000000000000, -0.391775380000000, -2.110015690000000 ]- # 9 (O) - [ -2.252831045000000, -0.223421434229331, 0.263652462107121 ] - [ -0.223421433553704, -1.994846195000000, 0.152219819739897 ] - [ 0.339287431724050, 0.195887690334719, -2.110015690000000 ]- # 10 (O) - [ -2.252831045000000, -0.223421434229331, -0.263652462107121 ] - [ -0.223421433553704, -1.994846195000000, -0.152219819739897 ] - [ -0.339287431724050, -0.195887690334719, -2.110015690000000 ]- # 11 (O) - [ -1.865853770000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.381823470000000, 0.304439640000000 ] - [ 0.000000000000000, 0.391775380000000, -2.110015690000000 ]- # 12 (O) - [ -2.252831045000000, 0.223421433465797, -0.263652462107121 ] - [ 0.223421434317238, -1.994846195000000, 0.152219820260103 ] - [ -0.339287431724050, 0.195887689665281, -2.110015690000000 ]- # 13 (O) - [ -1.977560140000000, 0.156027590000000, 0.000000000000000 ] - [ 0.156027590000000, -1.797395000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.366498220000000 ]- # 14 (O) - [ -1.707312428368737, -0.000000000644506, 0.000000000000000 ] - [ -0.000000001239114, -2.067642711631263, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.366498220000000 ]- # 15 (O) - [ -1.977560141631263, -0.156027588996800, 0.000000000000000 ] - [ -0.156027589119580, -1.797394998368737, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.366498220000000 ]- # 16 (O) - [ -1.977560141631263, -0.156027588996800, 0.000000000000000 ] - [ -0.156027589119580, -1.797394998368737, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.366498220000000 ]- # 17 (O) - [ -1.707312428368737, -0.000000000644506, 0.000000000000000 ] - 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[ 0.000000000000000, 0.000000000000000, 4.569408030000000 ]- # 23 (Sb) - [ 3.667842740000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.667842740000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.569408030000000 ]- # 24 (Sb) - [ 3.667842740000001, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.667842740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.569408030000000 ]- # 25 (Ba) - [ 2.846913250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.846913250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.775354010000000 ]- # 26 (Ba) - [ 2.846913250000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.846913250000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.775354010000000 ]- # 27 (Ba) - [ 2.846913250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.846913250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.775354010000000 ]- # 28 (Ba) - 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