# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ef9cf6e5-dbe5-4ba9-9876-c3e948f51076/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 PrClO / P4/nmm (129) / materials id 27984](https://mdr.nims.go.jp/datasets/cc8e7f70-2910-4232-83c7-11c273681ede) ## 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: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.046406339999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.046406339999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.745422360000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.176647270000000 ] mass: 140.907650 - symbol: Pr # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.823352730000000 ] mass: 140.907650 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: Cl # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.627193780000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.372806220000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.247132867036779, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.247132867036779, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.148248685794673 ] # c*unit_cell: lattice: - [ 4.046406340000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.046406340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.745422360000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.176647270000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.823352730000000 ] mass: 140.907650 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.627193780000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.372806220000000 ] mass: 35.453000 reduced_to: 6supercell: lattice: - [ 12.139219019999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.139219019999999, 0.000000000000000 ] # b - 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