# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b0184cab-310d-43d7-8d5e-5f8a494a9eeb/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 Na3Nd(BO3)2 / P2_1/c (14) / materials id 558805](https://mdr.nims.go.jp/datasets/729193a6-9b9d-47a3-969f-71cbe0c089f2) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.606749470000000, 0.000000000000000, -0.012411660000000 ] # a - [ 0.000000000000000, 8.752969940000000, 0.000000000000000 ] # b - 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symbol: Na # 10 coordinates: [ 0.416062140000000, 0.940501740000000, 0.109196990000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.583937860000000, 0.059498260000000, 0.890803010000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.175124280000000, 0.232436120000000, 0.156439410000000 ] mass: 22.989769 - symbol: Nd # 13 coordinates: [ 0.987907710000000, 0.885171160000000, 0.644577110000000 ] mass: 144.242000 - symbol: Nd # 14 coordinates: [ 0.987907710000000, 0.614828840000000, 0.144577110000000 ] mass: 144.242000 - symbol: Nd # 15 coordinates: [ 0.012092290000000, 0.114828840000000, 0.355422890000000 ] mass: 144.242000 - symbol: Nd # 16 coordinates: [ 0.012092290000000, 0.385171160000000, 0.855422890000000 ] mass: 144.242000 - symbol: B # 17 coordinates: [ 0.133157560000000, 0.430768890000000, 0.374352790000000 ] mass: 10.811000 - symbol: B # 18 coordinates: [ 0.417270480000000, 0.898620260000000, 0.637592080000000 ] mass: 10.811000 - symbol: B # 19 coordinates: [ 0.866842440000000, 0.930768890000000, 0.125647210000000 ] mass: 10.811000 - 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