# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6397a20a-e299-473c-a08a-b3c7fa292fc9/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 CaPdF6 / R-3 (148) / materials id 7922](https://mdr.nims.go.jp/datasets/d5209ed6-340b-4a5f-bc2b-4632165b35b8) ## 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: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 0.191254599075419, 0.110420896992419, 0.068845934654202 ] # a* - [ -0.191254601609640, 0.110420892768719, 0.068845934654203 ] # b* - [ 0.000000002534220, -0.220841789761138, 0.068845934654202 ] # c*unit_cell: lattice: - [ 5.228632400000000, 0.000000060000000, 0.000000000000000 ] # a - [ -2.614316250000000, 4.528128460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.525185909999999 ] # c points: - symbol: F # 1 coordinates: [ 0.702593200000000, 0.998938480000000, 0.077108700000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.296345290000000, 0.297406800000000, 0.077108700000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.665605150000000, 0.629678620000000, 0.256224630000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.370321380000000, 0.035926540000000, 0.256224630000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.964073460000000, 0.334394850000000, 0.256224630000000 ] mass: 18.998403 reduced_to: 5 - 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symbol: Pd # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 106.420000 reduced_to: 85born_effective_charge:- # 1 (F) - 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