# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/61b4e98d-94ab-4328-aaf4-8bbdaaefd573/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 BaLiAs / P-6m2 (187) / materials id 10616](https://mdr.nims.go.jp/datasets/453145f3-bd3b-4026-b823-8292c53d589c) ## 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-6m2" number: 187 Hall_symbol: "P -6 2"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 4.488608260000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.244304130000000, 3.887248780000000, 0.000000000000000 ] # b - 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symbol: Ba # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 3supercell: lattice: - [ 17.954433040000001, 0.000000000000000, 0.000000000000000 ] # a - [ -8.977216520000001, 15.548995120000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.617560520000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - 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