# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7afad0c7-d07b-420a-ac7f-ca635a7c02ce/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 MgSO4 / Cmcm (63) / materials id 7572](https://mdr.nims.go.jp/datasets/f311be8d-b98f-48fe-a0c9-739b35fb6887) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Mg # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 68 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 71 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 72 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 73 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 74 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 77 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 78 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 69 - symbol: S # 81 coordinates: [ 0.250000000000000, 0.850595250000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.750000000000000, 0.850595250000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.250000000000000, 0.850595250000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.750000000000000, 0.850595250000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.250000000000000, 0.149404750000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.750000000000000, 0.149404750000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.250000000000000, 0.149404750000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.750000000000000, 0.149404750000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.000000000000000, 0.350595250000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 90 coordinates: [ 0.500000000000000, 0.350595250000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 91 coordinates: [ 0.000000000000000, 0.350595250000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 92 coordinates: [ 0.500000000000000, 0.350595250000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 93 coordinates: [ 0.000000000000000, 0.649404750000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 94 coordinates: [ 0.500000000000000, 0.649404750000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 95 coordinates: [ 0.000000000000000, 0.649404750000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 96 coordinates: [ 0.500000000000000, 0.649404750000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 85born_effective_charge:- # 1 (O) - [ -2.097867160000000, -0.713132990000000, 0.000000000000000 ] - [ -0.682339830000000, -1.316716180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.189635460000000 ]- # 2 (O) - [ -2.097867160000000, -0.713132990000000, 0.000000000000000 ] - [ -0.682339830000000, -1.316716180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.189635460000000 ]- # 3 (O) - [ -2.097867160000000, 0.713132990000000, 0.000000000000000 ] - [ 0.682339830000000, -1.316716180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.189635460000000 ]- # 4 (O) - [ -2.097867160000000, 0.713132990000000, 0.000000000000000 ] - [ 0.682339830000000, -1.316716180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.189635460000000 ]- # 5 (O) - [ -0.922194270000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.587721460000000, 0.561816990000000 ] - [ -0.000000000000000, 0.605319950000000, -1.607326980000000 ]- # 6 (O) - [ -0.922194270000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.587721460000000, -0.561816990000000 ] - [ 0.000000000000000, -0.605319950000000, -1.607326980000000 ]- # 7 (O) - [ -0.922194270000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.587721460000000, 0.561816990000000 ] - [ -0.000000000000000, 0.605319950000000, -1.607326980000000 ]- # 8 (O) - [ -0.922194270000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.587721460000000, -0.561816990000000 ] - [ 0.000000000000000, -0.605319950000000, -1.607326980000000 ]- # 9 (Mg) - [ 2.407283910000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.341868690000000, 0.343029310000000 ] - [ 0.000000000000000, -0.304202480000000, 2.192230750000000 ]- # 10 (Mg) - [ 2.407283910000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.341868690000000, -0.343029310000000 ] - [ -0.000000000000000, 0.304202480000000, 2.192230750000000 ]- # 11 (S) - [ 3.632838950000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.467006590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.401694130000000 ]- # 12 (S) - [ 3.632838950000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.467006590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.401694130000000 ]dielectric_constant: - [ 2.662746050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.609133880000000, 0.000000000000000 ] - 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