# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b395ad60-f6c2-466e-823b-3adb35316289/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 Ba(BeN)2 / I4/mcm (140) / materials id 12927](https://mdr.nims.go.jp/datasets/37751d6f-a7ac-4518-9047-aca40ffcc633) ## 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: "I4/mcm" number: 140 Hall_symbol: "-I 4 2c"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, 1 ]primitive_cell: lattice: - 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symbol: N # 13 coordinates: [ 0.666364560000000, 0.833635440000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 14 coordinates: [ 0.833635440000000, 0.333635440000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 15 coordinates: [ 0.333635440000000, 0.166364560000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 16 coordinates: [ 0.166364560000000, 0.666364560000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 12 - symbol: Ba # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 18 - symbol: Ba # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 18supercell: lattice: - [ 11.306288700000000, 0.000000000000000, 0.000000000000000 ] # a - 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