# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/533c3e6e-a88b-4e11-81c7-e145131e03b2/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 BaHgS2 / Pmc2_1 (26) / materials id 28007](https://mdr.nims.go.jp/datasets/7f6868d2-66da-4d38-89ad-4a994fb77214) ## 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: "Pmc2_1" number: 26 Hall_symbol: "P 2c -2"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.214626520000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.242377010000000, 0.000000000000000 ] # b - 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[ 4.214626520000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.242377010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.286170740000000 ] # c points: - symbol: S # 1 coordinates: [ 0.500000000000000, 0.529966500000000, 0.392614980000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.500000000000000, 0.470033500000000, 0.892614980000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.000000000000000, 0.224392270000000, 0.886519130000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.000000000000000, 0.775607730000000, 0.386519130000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.500000000000000, 0.261359630000000, 0.396018350000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.500000000000000, 0.984030410000000, 0.730531950000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.500000000000000, 0.015969590000000, 0.230531950000000 ] mass: 32.065000 reduced_to: 7 - 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symbol: Ba # 80 coordinates: [ 0.750000000000000, 0.608593420000000, 0.841717675000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 81 coordinates: [ 0.000000000000000, 0.101496360000000, 0.252067040000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 82 coordinates: [ 0.250000000000000, 0.101496360000000, 0.252067040000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 83 coordinates: [ 0.500000000000000, 0.101496360000000, 0.252067040000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 84 coordinates: [ 0.750000000000000, 0.101496360000000, 0.252067040000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 85 coordinates: [ 0.000000000000000, 0.101496360000000, 0.752067040000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 86 coordinates: [ 0.250000000000000, 0.101496360000000, 0.752067040000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 87 coordinates: [ 0.500000000000000, 0.101496360000000, 0.752067040000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 88 coordinates: [ 0.750000000000000, 0.101496360000000, 0.752067040000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 89 coordinates: [ 0.000000000000000, 0.391406580000000, 0.091717675000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 90 coordinates: [ 0.250000000000000, 0.391406580000000, 0.091717675000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 91 coordinates: [ 0.500000000000000, 0.391406580000000, 0.091717675000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 92 coordinates: [ 0.750000000000000, 0.391406580000000, 0.091717675000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 93 coordinates: [ 0.000000000000000, 0.391406580000000, 0.591717675000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 94 coordinates: [ 0.250000000000000, 0.391406580000000, 0.591717675000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 95 coordinates: [ 0.500000000000000, 0.391406580000000, 0.591717675000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 96 coordinates: [ 0.750000000000000, 0.391406580000000, 0.591717675000000 ] mass: 137.327000 reduced_to: 89 - symbol: Hg # 97 coordinates: [ 0.125000000000000, 0.351845430000000, 0.333228395000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 98 coordinates: [ 0.375000000000000, 0.351845430000000, 0.333228395000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 99 coordinates: [ 0.625000000000000, 0.351845430000000, 0.333228395000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 100 coordinates: [ 0.875000000000000, 0.351845430000000, 0.333228395000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 101 coordinates: [ 0.125000000000000, 0.351845430000000, 0.833228395000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 102 coordinates: [ 0.375000000000000, 0.351845430000000, 0.833228395000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 103 coordinates: [ 0.625000000000000, 0.351845430000000, 0.833228395000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 104 coordinates: [ 0.875000000000000, 0.351845430000000, 0.833228395000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 105 coordinates: [ 0.125000000000000, 0.648154570000000, 0.083228395000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 106 coordinates: [ 0.375000000000000, 0.648154570000000, 0.083228395000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 107 coordinates: [ 0.625000000000000, 0.648154570000000, 0.083228395000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 108 coordinates: [ 0.875000000000000, 0.648154570000000, 0.083228395000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 109 coordinates: [ 0.125000000000000, 0.648154570000000, 0.583228395000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 110 coordinates: [ 0.375000000000000, 0.648154570000000, 0.583228395000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 111 coordinates: [ 0.625000000000000, 0.648154570000000, 0.583228395000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 112 coordinates: [ 0.875000000000000, 0.648154570000000, 0.583228395000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 113 coordinates: [ 0.125000000000000, 0.141862640000000, 0.498344685000000 ] mass: 200.590000 reduced_to: 113 - symbol: Hg # 114 coordinates: [ 0.375000000000000, 0.141862640000000, 0.498344685000000 ] mass: 200.590000 reduced_to: 113 - symbol: Hg # 115 coordinates: [ 0.625000000000000, 0.141862640000000, 0.498344685000000 ] mass: 200.590000 reduced_to: 113 - symbol: Hg # 116 coordinates: [ 0.875000000000000, 0.141862640000000, 0.498344685000000 ] mass: 200.590000 reduced_to: 113 - symbol: Hg # 117 coordinates: [ 0.125000000000000, 0.141862640000000, 0.998344685000000 ] mass: 200.590000 reduced_to: 113 - symbol: Hg # 118 coordinates: [ 0.375000000000000, 0.141862640000000, 0.998344685000000 ] mass: 200.590000 reduced_to: 113 - symbol: Hg # 119 coordinates: [ 0.625000000000000, 0.141862640000000, 0.998344685000000 ] mass: 200.590000 reduced_to: 113 - symbol: Hg # 120 coordinates: [ 0.875000000000000, 0.141862640000000, 0.998344685000000 ] mass: 200.590000 reduced_to: 113 - symbol: Hg # 121 coordinates: [ 0.125000000000000, 0.858137360000000, 0.248344685000000 ] mass: 200.590000 reduced_to: 121 - symbol: Hg # 122 coordinates: [ 0.375000000000000, 0.858137360000000, 0.248344685000000 ] mass: 200.590000 reduced_to: 121 - symbol: Hg # 123 coordinates: [ 0.625000000000000, 0.858137360000000, 0.248344685000000 ] mass: 200.590000 reduced_to: 121 - symbol: Hg # 124 coordinates: [ 0.875000000000000, 0.858137360000000, 0.248344685000000 ] mass: 200.590000 reduced_to: 121 - symbol: Hg # 125 coordinates: [ 0.125000000000000, 0.858137360000000, 0.748344685000000 ] mass: 200.590000 reduced_to: 121 - symbol: Hg # 126 coordinates: [ 0.375000000000000, 0.858137360000000, 0.748344685000000 ] mass: 200.590000 reduced_to: 121 - symbol: Hg # 127 coordinates: [ 0.625000000000000, 0.858137360000000, 0.748344685000000 ] mass: 200.590000 reduced_to: 121 - symbol: Hg # 128 coordinates: [ 0.875000000000000, 0.858137360000000, 0.748344685000000 ] mass: 200.590000 reduced_to: 121born_effective_charge:- # 1 (S) - [ -1.790889200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.336979610000000, 0.146590810000000 ] - [ 0.000000000000000, -0.091395950000000, -2.207604240000000 ]- # 2 (S) - [ -1.790889200000000, 0.000000000000000, 0.000000000000000 ] - 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