# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/350ae3f2-cfc0-47fc-87ad-5a49c929463e/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 K4ZnP2 / R-3m (166) / materials id 11719](https://mdr.nims.go.jp/datasets/e2293e7d-ff60-4c19-827c-8b3c8cfc6cad) ## 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-3m" number: 166 Hall_symbol: "-R 3 2\""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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symbol: K # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.384739190000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.791411320000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.791411320000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.791411320000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.791411320000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 61 coordinates: [ 0.166666665000000, 0.333333335000000, 0.875255350000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 62 coordinates: [ 0.666666665000000, 0.333333335000000, 0.875255350000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 63 coordinates: [ 0.166666665000000, 0.833333335000000, 0.875255350000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 64 coordinates: [ 0.666666665000000, 0.833333335000000, 0.875255350000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 65 coordinates: [ 0.333333335000000, 0.166666665000000, 0.948594150000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 66 coordinates: [ 0.833333335000000, 0.166666665000000, 0.948594150000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 67 coordinates: [ 0.333333335000000, 0.666666665000000, 0.948594150000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 68 coordinates: [ 0.833333335000000, 0.666666665000000, 0.948594150000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 69 coordinates: [ 0.333333335000000, 0.166666665000000, 0.718072520000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 70 coordinates: [ 0.833333335000000, 0.166666665000000, 0.718072520000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 71 coordinates: [ 0.333333335000000, 0.666666665000000, 0.718072520000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 72 coordinates: [ 0.833333335000000, 0.666666665000000, 0.718072520000000 ] mass: 39.098300 reduced_to: 37 - symbol: Zn # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 65.380000 reduced_to: 73 - 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