# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/39f95bf3-cf2c-4998-9537-e9528043c699/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 K4HgP2 / R-3m (166) / materials id 8753](https://mdr.nims.go.jp/datasets/71703283-eca8-40ff-9d7b-285ddb26602d) ## 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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[ -0.177830257146411, 0.102670347074675, 0.037140528266194 ] # b* - [ -0.000000000000000, -0.205340693784191, 0.037140528266194 ] # c*unit_cell: lattice: - [ 5.623340010000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.811670000000000, 4.869955300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 26.924765120000000 ] # c points: - symbol: P # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.088674770000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.244658560000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.422008110000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.577991890000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.755341440000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.911325230000000 ] mass: 30.973762 reduced_to: 2 - 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symbol: K # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.609798740000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 57 coordinates: [ 0.166666665000000, 0.333333335000000, 0.874212180000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 58 coordinates: [ 0.666666665000000, 0.333333335000000, 0.874212180000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 59 coordinates: [ 0.166666665000000, 0.833333335000000, 0.874212180000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 60 coordinates: [ 0.666666665000000, 0.833333335000000, 0.874212180000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.792454490000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.792454490000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.792454490000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.792454490000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 65 coordinates: [ 0.333333335000000, 0.166666665000000, 0.723534600000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 66 coordinates: [ 0.833333335000000, 0.166666665000000, 0.723534600000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 67 coordinates: [ 0.333333335000000, 0.666666665000000, 0.723534600000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 68 coordinates: [ 0.833333335000000, 0.666666665000000, 0.723534600000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 69 coordinates: [ 0.333333335000000, 0.166666665000000, 0.943132070000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 70 coordinates: [ 0.833333335000000, 0.166666665000000, 0.943132070000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 71 coordinates: [ 0.333333335000000, 0.666666665000000, 0.943132070000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 72 coordinates: [ 0.833333335000000, 0.666666665000000, 0.943132070000000 ] mass: 39.098300 reduced_to: 37 - symbol: Hg # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 200.590000 reduced_to: 73born_effective_charge:- # 1 (P) - [ -1.592473260000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.592473260000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -3.313066240000000 ]- # 2 (P) - [ -1.592473260000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.592473260000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -3.313066240000000 ]- # 3 (K) - [ 0.897692000000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.897692000000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.455792430000000 ]- # 4 (K) - [ 0.897692000000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.897692000000000, -0.000000000000000 ] - 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