# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/80b0a7b1-5d91-40a6-bef8-6bf73e2034f0/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 Nd2SeO2 / P-3m1 (164) / materials id 13971](https://mdr.nims.go.jp/datasets/e51d7d8d-e8c9-42f7-b65d-2399730637f2) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.965781740000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.982890870000000, 3.434467730000000, 0.000000000000000 ] # b - 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symbol: Nd # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.355946710000000 ] mass: 144.242000 reduced_to: 55 - symbol: Nd # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.355946710000000 ] mass: 144.242000 reduced_to: 55 - symbol: Nd # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.355946710000000 ] mass: 144.242000 reduced_to: 55 - symbol: Nd # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.355946710000000 ] mass: 144.242000 reduced_to: 55 - symbol: Nd # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.355946710000000 ] mass: 144.242000 reduced_to: 55 - symbol: Nd # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.355946710000000 ] mass: 144.242000 reduced_to: 55 - symbol: Nd # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.355946710000000 ] mass: 144.242000 reduced_to: 55 - symbol: Nd # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.855946710000000 ] mass: 144.242000 reduced_to: 55 - symbol: Nd # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.855946710000000 ] mass: 144.242000 reduced_to: 55 - 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symbol: Nd # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.644053290000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.644053290000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.644053290000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.644053290000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.644053290000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.644053290000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.644053290000000 ] mass: 144.242000 reduced_to: 73born_effective_charge:- # 1 (O) - [ -2.776383490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.776383490000000, 0.000000000000000 ] - 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