# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5b3b6d48-eb8b-40fc-8ead-ada047cd0b64/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 K4BeP2 / R-3m (166) / materials id 9872](https://mdr.nims.go.jp/datasets/ef52ab3d-2b41-46b9-830e-e9002a4d37ba) ## 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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[ -0.180678489174496, 0.104314774492956, 0.039868684799929 ] # b* - [ 0.000000000000000, -0.208629548608963, 0.039868684799929 ] # c*unit_cell: lattice: - [ 5.534693170000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.767346580000000, 4.793184890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 25.082342319999999 ] # c points: - symbol: Be # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 9.012182 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.079375010000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.253958330000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.412708340000000 ] mass: 30.973762 reduced_to: 4 - 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symbol: K # 65 coordinates: [ 0.166666665000000, 0.333333335000000, 0.457924290000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 66 coordinates: [ 0.666666665000000, 0.333333335000000, 0.457924290000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 67 coordinates: [ 0.166666665000000, 0.833333335000000, 0.457924290000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 68 coordinates: [ 0.666666665000000, 0.833333335000000, 0.457924290000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 69 coordinates: [ 0.333333335000000, 0.166666665000000, 0.710240660000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 70 coordinates: [ 0.833333335000000, 0.166666665000000, 0.710240660000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 71 coordinates: [ 0.333333335000000, 0.666666665000000, 0.710240660000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 72 coordinates: [ 0.833333335000000, 0.666666665000000, 0.710240660000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 73 coordinates: [ 0.333333335000000, 0.166666665000000, 0.956426010000000 ] mass: 39.098300 reduced_to: 41 - 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