# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e994ac2d-b56e-4a9e-a330-85725ca298f8/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 K2ThF6 / P-62m (189) / materials id 14193](https://mdr.nims.go.jp/datasets/12e4d235-1ede-4c02-bc4d-ce3bf172cdc1) ## 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: "P-62m" number: 189 Hall_symbol: "P -6 -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 6.607321280000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.303660640000000, 5.722108080000000, 0.000000000000000 ] # b - 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[ 0.151347264288017, 0.087380383769333, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.174760767538666, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.263123894282682 ] # c*unit_cell: lattice: - [ 6.607321280000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.303660640000000, 5.722108080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.800491030000000 ] # c points: - symbol: F # 1 coordinates: [ 0.772591330000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.227408670000000, 0.227408670000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.000000000000000, 0.772591330000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.000000000000000, 0.345414000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.654586000000000, 0.654586000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - 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symbol: K # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 113 coordinates: [ 0.333333335000000, 0.166666665000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 113 - symbol: K # 114 coordinates: [ 0.833333335000000, 0.166666665000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 113 - symbol: K # 115 coordinates: [ 0.333333335000000, 0.666666665000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 113 - symbol: K # 116 coordinates: [ 0.833333335000000, 0.666666665000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 113 - symbol: K # 117 coordinates: [ 0.333333335000000, 0.166666665000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 113 - symbol: K # 118 coordinates: [ 0.833333335000000, 0.166666665000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 113 - symbol: K # 119 coordinates: [ 0.333333335000000, 0.666666665000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 113 - symbol: K # 120 coordinates: [ 0.833333335000000, 0.666666665000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 113 - symbol: K # 121 coordinates: [ 0.333333335000000, 0.166666665000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 113 - symbol: K # 122 coordinates: [ 0.833333335000000, 0.166666665000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 113 - symbol: K # 123 coordinates: [ 0.333333335000000, 0.666666665000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 113 - symbol: K # 124 coordinates: [ 0.833333335000000, 0.666666665000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 113 - symbol: K # 125 coordinates: [ 0.333333335000000, 0.166666665000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 113 - symbol: K # 126 coordinates: [ 0.833333335000000, 0.166666665000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 113 - symbol: K # 127 coordinates: [ 0.333333335000000, 0.666666665000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 113 - symbol: K # 128 coordinates: [ 0.833333335000000, 0.666666665000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 113 - symbol: Th # 129 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 130 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 131 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 132 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 133 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 134 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 135 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 136 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 137 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 138 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 139 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 140 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 141 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 142 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 143 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 144 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 129born_effective_charge:- # 1 (F) - [ -1.268310880000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.721491150000000, 0.000000000000000 ] - 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