# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fcda988b-28e8-417a-bbd0-4e87d24d6d2e/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 K2PdF6 / P-3m1 (164) / materials id 7979](https://mdr.nims.go.jp/datasets/225f2f0c-207f-490c-b417-1a062dec057c) ## 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-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.746242910000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.873121460000000, 4.976392340000000, 0.000000000000000 ] # b - 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[ 0.174026753769795, 0.100474393236875, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.200948786124046, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.213600164253400 ] # c*unit_cell: lattice: - [ 5.746242910000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.873121460000000, 4.976392340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.681644340000000 ] # c points: - symbol: F # 1 coordinates: [ 0.838125940000000, 0.676251890000000, 0.776356610000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.323748110000000, 0.161874060000000, 0.776356610000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.838125940000000, 0.161874060000000, 0.776356610000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.161874060000000, 0.323748110000000, 0.223643390000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.676251890000000, 0.838125940000000, 0.223643390000000 ] mass: 18.998403 reduced_to: 5 - 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symbol: K # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.239851630000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.573184963333333 ] mass: 39.098300 reduced_to: 73 - symbol: K # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.573184963333333 ] mass: 39.098300 reduced_to: 73 - symbol: K # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.573184963333333 ] mass: 39.098300 reduced_to: 73 - symbol: K # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.573184963333333 ] mass: 39.098300 reduced_to: 73 - symbol: K # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.906518296666667 ] mass: 39.098300 reduced_to: 73 - symbol: K # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.906518296666667 ] mass: 39.098300 reduced_to: 73 - symbol: K # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.906518296666667 ] mass: 39.098300 reduced_to: 73 - symbol: K # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.906518296666667 ] mass: 39.098300 reduced_to: 73 - symbol: K # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.093481703333333 ] mass: 39.098300 reduced_to: 85 - symbol: K # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.093481703333333 ] mass: 39.098300 reduced_to: 85 - symbol: K # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.093481703333333 ] mass: 39.098300 reduced_to: 85 - symbol: K # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.093481703333333 ] mass: 39.098300 reduced_to: 85 - symbol: K # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.426815036666667 ] mass: 39.098300 reduced_to: 85 - symbol: K # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.426815036666667 ] mass: 39.098300 reduced_to: 85 - symbol: K # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.426815036666667 ] mass: 39.098300 reduced_to: 85 - symbol: K # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.426815036666667 ] mass: 39.098300 reduced_to: 85 - symbol: K # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.760148370000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.760148370000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.760148370000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.760148370000000 ] mass: 39.098300 reduced_to: 85 - symbol: Pd # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 106.420000 reduced_to: 97born_effective_charge:- # 1 (F) - [ -0.497077090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.221669700000000, -0.497737090000000 ] - [ 0.000000000000000, -0.442114930000000, -0.776844440000000 ]- # 2 (F) - [ -1.040521547500000, -0.313757803509689, 0.431052964659632 ] - 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