# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/311dd7f2-eedf-48f9-b158-b102a261f4ea/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 BeCN2 / I-42d (122) / materials id 15703](https://mdr.nims.go.jp/datasets/cd86c593-4278-4ab1-882a-4b9939cdcaf6) ## 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: "I-42d" number: 122 Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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[ -0.000000000000000, 0.266799864542507, 0.144196558112080 ] # a* - [ 0.266799864542507, 0.000000000000000, 0.144196558112080 ] # b* - [ 0.266799864542507, 0.266799864542507, 0.000000000000000 ] # c*unit_cell: lattice: - [ 3.748127840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.748127840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.934978290000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 2 - symbol: C # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 5 - 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