# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9020917f-f40b-448f-8d85-a693667ace3d/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 PrCl3 / P6_3/m (176) / materials id 23211](https://mdr.nims.go.jp/datasets/d85e198e-d044-4fc0-b1e0-04dda59fad3b) ## 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: "P6_3/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 7.391174660000000, -0.000000010000000, 0.000000000000000 ] # a - [ -3.695587320000000, 6.400945030000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.248971880000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.302439040000000, 0.914663740000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.387775300000000, 0.302439040000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.697560960000000, 0.085336260000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.612224700000000, 0.697560960000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.085336260000000, 0.387775300000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.914663740000000, 0.612224700000000, 0.250000000000000 ] mass: 35.453000 - symbol: Pr # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 140.907650 - symbol: Pr # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 140.907650 reciprocal_lattice: # without 2pi - [ 0.135296491664985, 0.078113465542072, 0.000000000000000 ] # a* - [ 0.000000000211370, 0.156226931506883, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.235351051558383 ] # c*unit_cell: lattice: - [ 7.391174660000000, -0.000000010000000, 0.000000000000000 ] # a - [ -3.695587320000000, 6.400945030000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.248971880000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.302439040000000, 0.914663740000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.387775300000000, 0.302439040000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.697560960000000, 0.085336260000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.612224700000000, 0.697560960000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.085336260000000, 0.387775300000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.914663740000000, 0.612224700000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 6 - 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