# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5ac81def-2e23-4dd4-8d1e-ca3195745060/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 Na2PSe3 / Cmce (64) / materials id 567228](https://mdr.nims.go.jp/datasets/e5f74853-d895-4320-9aea-f4aee1da02d6) ## 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: "Cmce" number: 64 Hall_symbol: "-C 2bc 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.841117120000000, -6.557883660000000, 0.000000000000000 ] # a - [ 5.841117120000000, 6.557883660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.949228590000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.223596480000000, 0.276403520000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.276403520000000, 0.223596480000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.685131570000000, 0.314868430000000, 0.157386190000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.314868430000000, 0.685131570000000, 0.842613810000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.723596480000000, 0.776403520000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.185131570000000, 0.814868430000000, 0.342613810000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.814868430000000, 0.185131570000000, 0.657386190000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.776403520000000, 0.723596480000000, 0.750000000000000 ] mass: 22.989769 - symbol: P # 9 coordinates: [ 0.420711080000000, 0.579288920000000, 0.445651820000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.920711080000000, 0.079288920000000, 0.054348180000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.579288920000000, 0.420711080000000, 0.554348180000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.079288920000000, 0.920711080000000, 0.945651820000000 ] mass: 30.973762 - symbol: Se # 13 coordinates: [ 0.499237820000000, 0.812474220000000, 0.533880330000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.187525780000000, 0.500762180000000, 0.533880330000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.446786260000000, 0.553213740000000, 0.171546150000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.687525780000000, 0.000762180000000, 0.966119670000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.999237820000000, 0.312474220000000, 0.966119670000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.812474220000000, 0.499237820000000, 0.466119670000000 ] mass: 78.960000 - 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symbol: Na # 9 coordinates: [ 0.750000000000000, 0.526403520000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.750000000000000, 0.473596480000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.814868430000000, 0.157386190000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.185131570000000, 0.842613810000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 13 coordinates: [ 0.250000000000000, 0.526403520000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.314868430000000, 0.342613810000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 15 coordinates: [ 0.500000000000000, 0.685131570000000, 0.657386190000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 16 coordinates: [ 0.250000000000000, 0.473596480000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: P # 17 coordinates: [ 0.000000000000000, 0.579288920000000, 0.445651820000000 ] mass: 30.973762 reduced_to: 17 - 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