# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1dc28385-11d0-4ae2-8289-3c2617cc0455/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 KNaSO4 / P3m1 (156) / materials id 558632](https://mdr.nims.go.jp/datasets/4deac150-6c24-4368-ba72-3cc2a9f8b5e2) ## 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: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.608354580000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.804177290000000, 4.856977540000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.477298010000000, 0.522701990000000, 0.698874500000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.855863440000000, 0.144136560000000, 0.299988060000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.975058260000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.045403990000000, 0.522701990000000, 0.698874500000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.288273130000000, 0.144136560000000, 0.299988060000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.178305416630772, 0.102944680283615, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.205889360567230, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.138463698410025 ] # c*unit_cell: lattice: - [ 5.608354580000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.804177290000000, 4.856977540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.222109560000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.665981190000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.997266270000000 ] mass: 39.098300 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.498718820000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.291675340000000 ] mass: 22.989769 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.226724600000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.770896320000000 ] mass: 32.065000 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.855863440000000, 0.711726870000000, 0.299988060000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.477298010000000, 0.954596010000000, 0.698874500000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.024091570000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.477298010000000, 0.522701990000000, 0.698874500000000 ] mass: 15.999400 reduced_to: 10 - 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symbol: O # 76 coordinates: [ 0.738649005000000, 0.761350995000000, 0.349437250000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.238649005000000, 0.261350995000000, 0.849437250000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.738649005000000, 0.261350995000000, 0.849437250000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.238649005000000, 0.761350995000000, 0.849437250000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.738649005000000, 0.761350995000000, 0.849437250000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.427931720000000, 0.072068280000000, 0.149994030000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.927931720000000, 0.072068280000000, 0.149994030000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.427931720000000, 0.572068280000000, 0.149994030000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.927931720000000, 0.572068280000000, 0.149994030000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.427931720000000, 0.072068280000000, 0.649994030000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.927931720000000, 0.072068280000000, 0.649994030000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.427931720000000, 0.572068280000000, 0.649994030000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.927931720000000, 0.572068280000000, 0.649994030000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.487529130000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.487529130000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.487529130000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.487529130000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.987529130000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.987529130000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.987529130000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.987529130000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.022701995000000, 0.261350995000000, 0.349437250000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.522701995000000, 0.261350995000000, 0.349437250000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.022701995000000, 0.761350995000000, 0.349437250000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.522701995000000, 0.761350995000000, 0.349437250000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.022701995000000, 0.261350995000000, 0.849437250000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.522701995000000, 0.261350995000000, 0.849437250000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.022701995000000, 0.761350995000000, 0.849437250000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.522701995000000, 0.761350995000000, 0.849437250000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.144136565000000, 0.072068280000000, 0.149994030000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.644136565000000, 0.072068280000000, 0.149994030000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.144136565000000, 0.572068280000000, 0.149994030000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.644136565000000, 0.572068280000000, 0.149994030000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.144136565000000, 0.072068280000000, 0.649994030000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.644136565000000, 0.072068280000000, 0.649994030000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.144136565000000, 0.572068280000000, 0.649994030000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.644136565000000, 0.572068280000000, 0.649994030000000 ] mass: 15.999400 reduced_to: 105born_effective_charge:- # 1 (K) - [ 1.147612490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.147612490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.287974850000000 ]- # 2 (K) - [ 1.265037440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.265037440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.086917910000000 ]- # 3 (Na) - [ 1.234116170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.234116170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.227416680000000 ]- # 4 (Na) - [ 1.137496630000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.137496630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.239163870000000 ]- # 5 (S) - [ 3.073576980000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.073576980000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.243628990000000 ]- # 6 (S) - [ 3.151789680000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.151789680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.059399580000000 ]- # 7 (O) - [ -0.988243950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.027793950000000, 0.365587290000000 ] - [ -0.000000000000000, 0.362687910000000, -1.214310560000000 ]- # 8 (O) - [ -1.080297700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.025815720000000, 0.391062530000000 ] - [ -0.000000000000000, 0.362964600000000, -1.110526500000000 ]- # 9 (O) - [ -0.901918450000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.901918450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.102840780000000 ]- # 10 (O) - [ -1.789436215000000, 0.409421312552359, 0.338670085468379 ] - [ 0.409421312503604, -1.316677205000000, -0.195531265000000 ] - [ 0.314336564255741, -0.181482300000000, -1.110526500000000 ]- # 11 (O) - 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