# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/58e09526-3ab8-45c9-b29e-f5a06b8f1c90/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 NaPrO2 / I4_1/amd (141) / materials id 8470](https://mdr.nims.go.jp/datasets/6d335ee8-17ed-4f74-9ed7-132d0108412c) ## 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: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Na # 105 coordinates: [ 0.666666666666667, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 106 coordinates: [ 0.000000000000000, 0.833333333333333, 0.250000000000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 107 coordinates: [ 0.333333333333333, 0.833333333333333, 0.250000000000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 108 coordinates: [ 0.666666666666667, 0.833333333333333, 0.250000000000000 ] mass: 22.989769 reduced_to: 82 - symbol: Pr # 109 coordinates: [ 0.000000000000000, 0.166666666666667, 0.750000000000000 ] mass: 140.907650 reduced_to: 109 - symbol: Pr # 110 coordinates: [ 0.333333333333333, 0.166666666666667, 0.750000000000000 ] mass: 140.907650 reduced_to: 109 - symbol: Pr # 111 coordinates: [ 0.666666666666667, 0.166666666666667, 0.750000000000000 ] mass: 140.907650 reduced_to: 109 - symbol: Pr # 112 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 109 - symbol: Pr # 113 coordinates: [ 0.333333333333333, 0.500000000000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 109 - 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symbol: Pr # 130 coordinates: [ 0.166666666666667, 0.333333333333333, 0.250000000000000 ] mass: 140.907650 reduced_to: 109 - symbol: Pr # 131 coordinates: [ 0.500000000000000, 0.333333333333333, 0.250000000000000 ] mass: 140.907650 reduced_to: 109 - symbol: Pr # 132 coordinates: [ 0.833333333333333, 0.333333333333333, 0.250000000000000 ] mass: 140.907650 reduced_to: 109 - symbol: Pr # 133 coordinates: [ 0.166666666666667, 0.666666666666667, 0.250000000000000 ] mass: 140.907650 reduced_to: 109 - symbol: Pr # 134 coordinates: [ 0.500000000000000, 0.666666666666667, 0.250000000000000 ] mass: 140.907650 reduced_to: 109 - symbol: Pr # 135 coordinates: [ 0.833333333333333, 0.666666666666667, 0.250000000000000 ] mass: 140.907650 reduced_to: 109 - symbol: Pr # 136 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 140.907650 reduced_to: 118 - symbol: Pr # 137 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 140.907650 reduced_to: 118 - 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