# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0ed88bcc-88ed-4549-8b6d-c7aee57b6acb/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 CaSO4 / P2_1/c (14) / materials id 12372](https://mdr.nims.go.jp/datasets/60c5af54-7543-4cb7-b54c-8dc3017d82a0) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.333707260000000, 0.000000000000000, -0.011385410000000 ] # a - [ 0.000000000000000, 6.865593340000000, 0.000000000000000 ] # b - 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symbol: Ca # 84 coordinates: [ 0.907076735000000, 0.672656420000000, 0.218755680000000 ] mass: 40.078000 reduced_to: 81 - symbol: Ca # 85 coordinates: [ 0.092923265000000, 0.422656420000000, 0.281244320000000 ] mass: 40.078000 reduced_to: 85 - symbol: Ca # 86 coordinates: [ 0.592923265000000, 0.422656420000000, 0.281244320000000 ] mass: 40.078000 reduced_to: 85 - symbol: Ca # 87 coordinates: [ 0.092923265000000, 0.922656420000000, 0.281244320000000 ] mass: 40.078000 reduced_to: 85 - symbol: Ca # 88 coordinates: [ 0.592923265000000, 0.922656420000000, 0.281244320000000 ] mass: 40.078000 reduced_to: 85 - symbol: Ca # 89 coordinates: [ 0.092923265000000, 0.327343580000000, 0.781244320000000 ] mass: 40.078000 reduced_to: 89 - symbol: Ca # 90 coordinates: [ 0.592923265000000, 0.327343580000000, 0.781244320000000 ] mass: 40.078000 reduced_to: 89 - symbol: Ca # 91 coordinates: [ 0.092923265000000, 0.827343580000000, 0.781244320000000 ] mass: 40.078000 reduced_to: 89 - symbol: Ca # 92 coordinates: [ 0.592923265000000, 0.827343580000000, 0.781244320000000 ] mass: 40.078000 reduced_to: 89 - symbol: Ca # 93 coordinates: [ 0.407076735000000, 0.077343580000000, 0.718755680000000 ] mass: 40.078000 reduced_to: 93 - symbol: Ca # 94 coordinates: [ 0.907076735000000, 0.077343580000000, 0.718755680000000 ] mass: 40.078000 reduced_to: 93 - symbol: Ca # 95 coordinates: [ 0.407076735000000, 0.577343580000000, 0.718755680000000 ] mass: 40.078000 reduced_to: 93 - symbol: Ca # 96 coordinates: [ 0.907076735000000, 0.577343580000000, 0.718755680000000 ] mass: 40.078000 reduced_to: 93born_effective_charge:- # 1 (O) - [ -1.587965930000000, 0.108458540000000, -0.401102680000000 ] - [ 0.151941850000000, -1.029064920000000, 0.359102730000000 ] - [ -0.454944270000000, 0.337592480000000, -1.863882500000000 ]- # 2 (O) - [ -1.587965930000000, -0.108458540000000, -0.401102680000000 ] - [ -0.151941850000000, -1.029064920000000, -0.359102730000000 ] - [ -0.454944270000000, -0.337592480000000, -1.863882500000001 ]- # 3 (O) - [ -1.587965930000000, 0.108458540000000, -0.401102680000000 ] - [ 0.151941850000000, -1.029064920000000, 0.359102730000000 ] - 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