# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bdad65d5-7a1d-4000-88ab-9d7ddbb5fdfb/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 Ba4Na(BN2)3 / Im-3m (229) / materials id 9705](https://mdr.nims.go.jp/datasets/9fcd356d-3024-449d-a01a-7e63f12576bd) ## 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: "Im-3m" number: 229 Hall_symbol: "-I 4 2 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: N # 9 coordinates: [ 0.328214270000000, 0.328214270000000, 0.000000000000000 ] mass: 14.006700 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Ba # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.126843896908501, 0.126843896908501 ] # a* - [ 0.126843896908501, 0.000000000000000, 0.126843896908501 ] # b* - [ 0.126843896908501, 0.126843896908501, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.883706070000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.883706070000000, 0.000000000000000 ] # b - 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