# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f9574451-d903-46d2-a1a3-b0368778a58a/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 CaMg2(SO4)3 / P6_3/m (176) / materials id 554094](https://mdr.nims.go.jp/datasets/a71e4e1a-fefa-4d87-821c-bfc5824bed98) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P6_3/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.383022450000000, -0.000000010000000, 0.000000000000000 ] # a - [ -4.191511210000000, 7.259910420000000, 0.000000000000000 ] # b - 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symbol: O # 27 coordinates: [ 0.142252370000000, 0.440607420000000, 0.084142000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.479229020000000, 0.871456440000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.701644930000000, 0.142252370000000, 0.915858000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.440607420000000, 0.298355070000000, 0.584142000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.392227420000000, 0.520770980000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.857747630000000, 0.559392580000000, 0.584142000000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.701644930000000, 0.142252370000000, 0.584142000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.839719780000000, 0.801275390000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.559392580000000, 0.701644930000000, 0.415858000000000 ] mass: 15.999400 reduced_to: 35 - 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symbol: Mg # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.476095410000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.976095410000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.273904590000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.773904590000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.226095410000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.726095410000000 ] mass: 24.305000 reduced_to: 11 - symbol: S # 13 coordinates: [ 0.032769120000000, 0.362321880000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.032769120000000, 0.362321880000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.670447240000000, 0.032769120000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 15 - 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