# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a400be8e-62da-4d56-a5bc-fa3927284d72/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 KMgH3 / Pm-3m (221) / materials id 23737](https://mdr.nims.go.jp/datasets/47492601-89fa-4952-9d48-279eea68bde9) ## 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: "Pm-3m" number: 221 Hall_symbol: "-P 4 2 3"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.989095209999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.989095209999999, 0.000000000000000 ] # b - 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symbol: K # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 109 - symbol: K # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 39.098300 reduced_to: 109 - symbol: K # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 39.098300 reduced_to: 109 - symbol: K # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 39.098300 reduced_to: 109 - symbol: K # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 39.098300 reduced_to: 109 - symbol: K # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 39.098300 reduced_to: 109 - symbol: K # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 39.098300 reduced_to: 109 - symbol: K # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 109 - symbol: K # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 109 - symbol: K # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 109 - symbol: K # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.333333333333333 ] mass: 39.098300 reduced_to: 109 - symbol: K # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ] mass: 39.098300 reduced_to: 109 - symbol: K # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 39.098300 reduced_to: 109 - symbol: K # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.333333333333333 ] mass: 39.098300 reduced_to: 109 - symbol: K # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.333333333333333 ] mass: 39.098300 reduced_to: 109 - symbol: K # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.333333333333333 ] mass: 39.098300 reduced_to: 109 - symbol: K # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 109 - symbol: K # 128 coordinates: [ 0.333333333333333, 0.000000000000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 109 - symbol: K # 129 coordinates: [ 0.666666666666667, 0.000000000000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 109 - symbol: K # 130 coordinates: [ 0.000000000000000, 0.333333333333333, 0.666666666666667 ] mass: 39.098300 reduced_to: 109 - symbol: K # 131 coordinates: [ 0.333333333333333, 0.333333333333333, 0.666666666666667 ] mass: 39.098300 reduced_to: 109 - symbol: K # 132 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666666666666667 ] mass: 39.098300 reduced_to: 109 - symbol: K # 133 coordinates: [ 0.000000000000000, 0.666666666666667, 0.666666666666667 ] mass: 39.098300 reduced_to: 109 - symbol: K # 134 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 39.098300 reduced_to: 109 - symbol: K # 135 coordinates: [ 0.666666666666667, 0.666666666666667, 0.666666666666667 ] mass: 39.098300 reduced_to: 109born_effective_charge:- # 1 (H) - [ -0.807515900000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.228752230000000, 0.000000000000000 ] - 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