# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1690bbbe-0e38-4cb6-a6f3-d1ddfbaa2454/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 K2GeF6 / P-3m1 (164) / materials id 7825](https://mdr.nims.go.jp/datasets/c27cee9f-9401-4081-8a5b-35121e13e238) ## 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: - [ 5.662277570000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.831138780000000, 4.903676210000000, 0.000000000000000 ] # b - 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[ 0.176607378857268, 0.101964317729078, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.203928635818310, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.213947485622611 ] # c*unit_cell: lattice: - [ 5.662277570000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.831138780000000, 4.903676210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.674044180000000 ] # c points: - symbol: F # 1 coordinates: [ 0.846280780000000, 0.692561560000000, 0.781791430000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.307438440000000, 0.153719220000000, 0.781791430000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.846280780000000, 0.153719220000000, 0.781791430000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.153719220000000, 0.307438440000000, 0.218208570000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.692561560000000, 0.846280780000000, 0.218208570000000 ] mass: 18.998403 reduced_to: 5 - 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symbol: K # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.234642870000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.567976203333333 ] mass: 39.098300 reduced_to: 73 - symbol: K # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.567976203333333 ] mass: 39.098300 reduced_to: 73 - symbol: K # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.567976203333333 ] mass: 39.098300 reduced_to: 73 - symbol: K # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.567976203333333 ] mass: 39.098300 reduced_to: 73 - symbol: K # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.901309536666667 ] mass: 39.098300 reduced_to: 73 - symbol: K # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.901309536666667 ] mass: 39.098300 reduced_to: 73 - symbol: K # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.901309536666667 ] mass: 39.098300 reduced_to: 73 - symbol: K # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.901309536666667 ] mass: 39.098300 reduced_to: 73 - symbol: K # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.098690463333333 ] mass: 39.098300 reduced_to: 85 - symbol: K # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.098690463333333 ] mass: 39.098300 reduced_to: 85 - symbol: K # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.098690463333333 ] mass: 39.098300 reduced_to: 85 - symbol: K # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.098690463333333 ] mass: 39.098300 reduced_to: 85 - symbol: K # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.432023796666667 ] mass: 39.098300 reduced_to: 85 - symbol: K # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.432023796666667 ] mass: 39.098300 reduced_to: 85 - symbol: K # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.432023796666667 ] mass: 39.098300 reduced_to: 85 - symbol: K # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.432023796666667 ] mass: 39.098300 reduced_to: 85 - symbol: K # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.765357130000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.765357130000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.765357130000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.765357130000000 ] mass: 39.098300 reduced_to: 85 - symbol: Ge # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 72.640000 reduced_to: 97born_effective_charge:- # 1 (F) - [ -0.813637790000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.134703210000000, -0.278953230000000 ] - [ -0.000000000000000, -0.286840680000000, -0.940597480000000 ]- # 2 (F) - [ -1.054436855000000, -0.139025404991596, 0.241580583209321 ] - 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