# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7d5bbf6e-97f6-4b2a-8d91-e3ef75b73e3d/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 Na4TiP2O9 / P2/c (13) / materials id 680756](https://mdr.nims.go.jp/datasets/7d72da01-4305-4256-9451-d6a9a680b783) ## 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/c" number: 13 Hall_symbol: "-P 2yc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.266564669999999, 0.000000000000000, -0.016299040000000 ] # a - [ 0.000000000000000, 7.573441970000000, 0.000000000000000 ] # b - 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symbol: O # 160 coordinates: [ 0.206003450000000, 0.400231120000000, 0.252566270000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.075385594475223, 0.000000000000000, 0.006617830984980 ] # a* - [ 0.000000000000000, 0.132040359450988, 0.000000000000000 ] # b* - [ 0.000060092467261, 0.000000000000000, 0.048912120167456 ] # c*unit_cell: lattice: - [ 13.266564669999999, 0.000000000000000, -0.016299040000000 ] # a - [ 0.000000000000000, 7.573441970000000, 0.000000000000000 ] # b - [ -1.794971930000000, 0.000000000000000, 20.447035639999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.897678720000000, 0.983261210000000, 0.797708540000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.418434980000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.704869250000000, 0.944675180000000, 0.361558680000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.905461970000000, 0.278783580000000, 0.170084870000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.298745700000000, 0.021451880000000, 0.838609340000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.698754450000000, 0.538934100000000, 0.153068130000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.301245550000000, 0.461065900000000, 0.846931870000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.508374240000000, 0.260024660000000, 0.363896490000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.095627340000000, 0.471575270000000, 0.948384420000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.295130750000000, 0.055324820000000, 0.638441320000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.295130750000000, 0.944675180000000, 0.138441320000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.706612480000000, 0.215194270000000, 0.519690080000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.293387520000000, 0.784805730000000, 0.480309920000000 ] mass: 22.989769 reduced_to: 13 - 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