# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5d587cca-3c84-406d-87f0-ba2541e1fea8/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 Ba4Sb2O / I4/mmm (139) / materials id 9774](https://mdr.nims.go.jp/datasets/5c4bd57a-d03d-4bc0-bc2b-fdf8af03ba8e) ## 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: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 0.190490923951349, 0.000000000000000, 0.055157762978300 ] # b* - [ 0.190490923951349, 0.190490923951349, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.249593940000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.249593940000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.129814300000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: Sb # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.137431050000000 ] mass: 121.760000 reduced_to: 3 - symbol: Sb # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.362568950000000 ] mass: 121.760000 reduced_to: 4 - symbol: Sb # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.637431050000000 ] mass: 121.760000 reduced_to: 3 - symbol: Sb # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.862568950000000 ] mass: 121.760000 reduced_to: 4 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.329587160000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.170412840000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ba # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.829587160000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.670412840000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ba # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 10supercell: lattice: - [ 15.748781819999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.748781819999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.129814300000000 ] # c points: - symbol: O # 1 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: Ba # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.329587160000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 64 coordinates: [ 0.166666666666667, 0.166666666666667, 0.170412840000000 ] mass: 137.327000 reduced_to: 64 - symbol: Ba # 65 coordinates: [ 0.500000000000000, 0.166666666666667, 0.170412840000000 ] mass: 137.327000 reduced_to: 64 - symbol: Ba # 66 coordinates: [ 0.833333333333333, 0.166666666666667, 0.170412840000000 ] mass: 137.327000 reduced_to: 64 - symbol: Ba # 67 coordinates: [ 0.166666666666667, 0.500000000000000, 0.170412840000000 ] mass: 137.327000 reduced_to: 64 - symbol: Ba # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.170412840000000 ] mass: 137.327000 reduced_to: 64 - symbol: Ba # 69 coordinates: [ 0.833333333333333, 0.500000000000000, 0.170412840000000 ] mass: 137.327000 reduced_to: 64 - symbol: Ba # 70 coordinates: [ 0.166666666666667, 0.833333333333333, 0.170412840000000 ] mass: 137.327000 reduced_to: 64 - symbol: Ba # 71 coordinates: [ 0.500000000000000, 0.833333333333333, 0.170412840000000 ] mass: 137.327000 reduced_to: 64 - 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symbol: Ba # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.670412840000000 ] mass: 137.327000 reduced_to: 64 - symbol: Ba # 109 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 110 coordinates: [ 0.333333333333333, 0.166666666666667, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 111 coordinates: [ 0.666666666666667, 0.166666666666667, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 112 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 113 coordinates: [ 0.333333333333333, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 114 coordinates: [ 0.666666666666667, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 115 coordinates: [ 0.000000000000000, 0.833333333333333, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 116 coordinates: [ 0.333333333333333, 0.833333333333333, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - 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symbol: Ba # 126 coordinates: [ 0.833333333333333, 0.666666666666667, 0.500000000000000 ] mass: 137.327000 reduced_to: 82born_effective_charge:- # 1 (O) - [ -3.541909540000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -3.541909540000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.867914000000000 ]- # 2 (Sb) - [ -5.807038520000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -5.807038520000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -3.763423200000000 ]- # 3 (Sb) - [ -5.807038520000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -5.807038520000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -3.763423200000000 ]- # 4 (Ba) - [ 4.076533890000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.076533890000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.692703680000000 ]- # 5 (Ba) - [ 4.076533890000000, -0.000000000000000, 0.000000000000000 ] - 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