# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b464be49-08b4-4aba-8d06-d19362c48bfb/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 BaEr2F8 / C2/m (12) / materials id 12803](https://mdr.nims.go.jp/datasets/9cee824b-61e7-4e29-9c69-b250d0f7f017) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - 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symbol: Er # 114 coordinates: [ 0.750000000000000, 0.175948290000000, 0.833333333333333 ] mass: 167.259000 reduced_to: 109 - symbol: Er # 115 coordinates: [ 0.250000000000000, 0.824051710000000, 0.166666666666667 ] mass: 167.259000 reduced_to: 115 - symbol: Er # 116 coordinates: [ 0.750000000000000, 0.824051710000000, 0.166666666666667 ] mass: 167.259000 reduced_to: 115 - symbol: Er # 117 coordinates: [ 0.250000000000000, 0.824051710000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 115 - symbol: Er # 118 coordinates: [ 0.750000000000000, 0.824051710000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 115 - symbol: Er # 119 coordinates: [ 0.250000000000000, 0.824051710000000, 0.833333333333333 ] mass: 167.259000 reduced_to: 115 - symbol: Er # 120 coordinates: [ 0.750000000000000, 0.824051710000000, 0.833333333333333 ] mass: 167.259000 reduced_to: 115 - symbol: Er # 121 coordinates: [ 0.000000000000000, 0.675948290000000, 0.166666666666667 ] mass: 167.259000 reduced_to: 109 - symbol: Er # 122 coordinates: [ 0.500000000000000, 0.675948290000000, 0.166666666666667 ] mass: 167.259000 reduced_to: 109 - symbol: Er # 123 coordinates: [ 0.000000000000000, 0.675948290000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 109 - symbol: Er # 124 coordinates: [ 0.500000000000000, 0.675948290000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 109 - symbol: Er # 125 coordinates: [ 0.000000000000000, 0.675948290000000, 0.833333333333333 ] mass: 167.259000 reduced_to: 109 - symbol: Er # 126 coordinates: [ 0.500000000000000, 0.675948290000000, 0.833333333333333 ] mass: 167.259000 reduced_to: 109 - symbol: Er # 127 coordinates: [ 0.000000000000000, 0.324051710000000, 0.166666666666667 ] mass: 167.259000 reduced_to: 115 - symbol: Er # 128 coordinates: [ 0.500000000000000, 0.324051710000000, 0.166666666666667 ] mass: 167.259000 reduced_to: 115 - symbol: Er # 129 coordinates: [ 0.000000000000000, 0.324051710000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 115 - 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