# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e075e3bb-1837-4fbb-af0f-a66dbefc2465/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 Na3P11 / Pbcn (60) / materials id 473](https://mdr.nims.go.jp/datasets/5f6a39af-6efb-4cbf-bd4e-2a1d34404f04) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.733035610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.365628900000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.243845650000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.741983010000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.758016990000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.258016990000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.241983010000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.255196860000000, 0.999261270000000, 0.081710230000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.755196860000000, 0.500738730000000, 0.918289770000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.244803140000000, 0.500738730000000, 0.581710230000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.744803140000000, 0.999261270000000, 0.418289770000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.744803140000000, 0.000738730000000, 0.918289770000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.244803140000000, 0.499261270000000, 0.081710230000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.755196860000000, 0.499261270000000, 0.418289770000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.255196860000000, 0.000738730000000, 0.581710230000000 ] mass: 22.989769 - symbol: P # 13 coordinates: [ 0.500000000000000, 0.500137200000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.000000000000000, 0.999862800000000, 0.250000000000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.500000000000000, 0.499862800000000, 0.250000000000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.000000000000000, 0.000137200000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 17 coordinates: [ 0.194046530000000, 0.237959590000000, 0.261081670000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.694046530000000, 0.262040410000000, 0.738918330000000 ] mass: 30.973762 - symbol: P # 19 coordinates: [ 0.305953470000000, 0.262040410000000, 0.761081670000000 ] mass: 30.973762 - 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symbol: Na # 14 coordinates: [ 0.622401570000000, 0.500738730000000, 0.581710230000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.372401570000000, 0.999261270000000, 0.418289770000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.872401570000000, 0.999261270000000, 0.418289770000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.372401570000000, 0.000738730000000, 0.918289770000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.872401570000000, 0.000738730000000, 0.918289770000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.122401570000000, 0.499261270000000, 0.081710230000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.622401570000000, 0.499261270000000, 0.081710230000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.377598430000000, 0.499261270000000, 0.418289770000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.877598430000000, 0.499261270000000, 0.418289770000000 ] mass: 22.989769 reduced_to: 21 - 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