# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e6fa0ea8-ba0d-4685-888d-637192327885/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 YCuPbS3 / Pnma (62) / materials id 542802](https://mdr.nims.go.jp/datasets/d688eecc-7a47-4096-a30a-35c57a5dd8e6) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.126694669999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.864667190000000, 0.000000000000000 ] # b - 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symbol: Cu # 30 coordinates: [ 0.616818295000000, 0.916666666666667, 0.278932120000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 31 coordinates: [ 0.383181705000000, 0.083333333333333, 0.721067880000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 32 coordinates: [ 0.883181705000000, 0.083333333333333, 0.721067880000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 33 coordinates: [ 0.383181705000000, 0.416666666666667, 0.721067880000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 34 coordinates: [ 0.883181705000000, 0.416666666666667, 0.721067880000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 35 coordinates: [ 0.383181705000000, 0.750000000000000, 0.721067880000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 36 coordinates: [ 0.883181705000000, 0.750000000000000, 0.721067880000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 37 coordinates: [ 0.366818295000000, 0.250000000000000, 0.221067880000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.866818295000000, 0.250000000000000, 0.221067880000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.366818295000000, 0.583333333333333, 0.221067880000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.866818295000000, 0.583333333333333, 0.221067880000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 41 coordinates: [ 0.366818295000000, 0.916666666666667, 0.221067880000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 42 coordinates: [ 0.866818295000000, 0.916666666666667, 0.221067880000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 43 coordinates: [ 0.133181705000000, 0.083333333333333, 0.778932120000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 44 coordinates: [ 0.633181705000000, 0.083333333333333, 0.778932120000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 45 coordinates: [ 0.133181705000000, 0.416666666666667, 0.778932120000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 46 coordinates: [ 0.633181705000000, 0.416666666666667, 0.778932120000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 47 coordinates: [ 0.133181705000000, 0.750000000000000, 0.778932120000000 ] mass: 63.546000 reduced_to: 43 - 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