# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1d74ac2a-f090-4b69-9e88-6138349c3c5f/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 Mg(AlCl4)2 / C2/c (15) / materials id 542463](https://mdr.nims.go.jp/datasets/428c0138-3b1b-4495-afa3-5cebd52bdada) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.558553334999999, -4.149141975000000, -0.181227370000000 ] # a - [ 8.558553334999999, 4.149141975000000, -0.181227370000000 ] # b - [ -7.160720070000000, 0.000000000000000, 9.080346110000001 ] # c points: - symbol: Mg # 1 coordinates: [ 0.996192670000000, 0.003807330000000, 0.750000000000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.003807330000000, 0.996192670000000, 0.250000000000000 ] mass: 24.305000 - symbol: Al # 3 coordinates: [ 0.326994100000000, 0.840073920000000, 0.532206310000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.159926080000000, 0.673005900000000, 0.967793690000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.673005900000000, 0.159926080000000, 0.467793690000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.840073920000000, 0.326994100000000, 0.032206310000000 ] mass: 26.981539 - symbol: Cl # 7 coordinates: [ 0.613786120000000, 0.689389200000000, 0.550711210000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.310610800000000, 0.386213880000000, 0.949288790000000 ] mass: 35.453000 - 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