# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1e6e028d-b594-4f36-b0a1-0ab10065d5f9/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 KCaBi / P4/nmm (129) / materials id 773137](https://mdr.nims.go.jp/datasets/d13b21dd-b839-4963-84cf-106e2cb0f716) ## 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: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.342817139999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.342817139999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.371043759999999 ] # c points: - symbol: K # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.864072980000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.135927020000000 ] mass: 39.098300 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Bi # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.290912850000000 ] mass: 208.980400 - symbol: Bi # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.709087150000000 ] mass: 208.980400 reciprocal_lattice: # without 2pi - [ 0.187167176752750, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.187167176752750, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.119459416133789 ] # c*unit_cell: lattice: - [ 5.342817140000000, 0.000000000000000, 0.000000000000000 ] # a - 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