# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/619ea186-a10c-47ee-ba86-fd921d71cb51/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 NaNdO2 / I4_1/amd (141) / materials id 8128](https://mdr.nims.go.jp/datasets/dff90ce9-f445-4085-9841-922c4f3e1dd5) ## 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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[ 0.000000000000000, 0.211911328078173, 0.091515955004160 ] # a* - [ 0.211911328078173, 0.000000000000000, 0.091515955004160 ] # b* - [ 0.211911328078173, 0.211911328078173, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.718954900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.718954900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.927056380000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.718699770000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.468699770000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.781300230000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.531300230000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.218699770000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: Na # 96 coordinates: [ 0.666666666666667, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 97 coordinates: [ 0.000000000000000, 0.833333333333333, 0.250000000000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 98 coordinates: [ 0.333333333333333, 0.833333333333333, 0.250000000000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 99 coordinates: [ 0.666666666666667, 0.833333333333333, 0.250000000000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 82 - symbol: Nd # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 118 coordinates: [ 0.000000000000000, 0.166666666666667, 0.750000000000000 ] mass: 144.242000 reduced_to: 118 - symbol: Nd # 119 coordinates: [ 0.333333333333333, 0.166666666666667, 0.750000000000000 ] mass: 144.242000 reduced_to: 118 - symbol: Nd # 120 coordinates: [ 0.666666666666667, 0.166666666666667, 0.750000000000000 ] mass: 144.242000 reduced_to: 118 - symbol: Nd # 121 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 118 - symbol: Nd # 122 coordinates: [ 0.333333333333333, 0.500000000000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 118 - symbol: Nd # 123 coordinates: [ 0.666666666666667, 0.500000000000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 118 - symbol: Nd # 124 coordinates: [ 0.000000000000000, 0.833333333333333, 0.750000000000000 ] mass: 144.242000 reduced_to: 118 - symbol: Nd # 125 coordinates: [ 0.333333333333333, 0.833333333333333, 0.750000000000000 ] mass: 144.242000 reduced_to: 118 - symbol: Nd # 126 coordinates: [ 0.666666666666667, 0.833333333333333, 0.750000000000000 ] mass: 144.242000 reduced_to: 118 - symbol: Nd # 127 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 128 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 129 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 130 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 131 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 132 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 133 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 134 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 135 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 136 coordinates: [ 0.166666666666667, 0.000000000000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 118 - symbol: Nd # 137 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 118 - 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