# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5ece5017-a0ee-442e-85be-c8f3baf2af8b/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 CaHgO2 / R-3m (166) / materials id 7041](https://mdr.nims.go.jp/datasets/ae789dbd-bc98-41c9-a276-940b10e30fe5) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 0.000000000000000, 0.000000000000000, 18.659215100000001 ] # c points: - symbol: O # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.560679250000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.439320750000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.894012580000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.772654090000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.227345910000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.105987420000000 ] mass: 15.999400 reduced_to: 2 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 40.078000 reduced_to: 7 - 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symbol: Ca # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 40.078000 reduced_to: 55 - symbol: Hg # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 91 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 92 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 93 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 94 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 95 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 96 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 97 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 98 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 99 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 200.590000 reduced_to: 82born_effective_charge:- # 1 (O) - [ -1.440253160000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.440253160000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.792834740000000 ]- # 2 (O) - [ -1.440253160000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.440253160000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.792834740000000 ]- # 3 (Ca) - [ 2.462061500000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.462061500000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.887187840000000 ]- # 4 (Hg) - [ 0.418444820000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.418444820000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.698481630000000 ]dielectric_constant: - [ 3.856131790000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.856131790000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.268826430000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0506626000000000, -0.0004356400000000, 0.0008579000000000 ] - [ 0.0055777700000000, -0.0003153400000000, 0.0010793300000000 ] - [ 0.0055211000000000, 0.0003085000000000, -0.0011227000000000 ] - 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