# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ceb06482-806e-4fd5-880d-148aeba24059/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 LiNbO3 / R-3c (167) / materials id 552588](https://mdr.nims.go.jp/datasets/250f37a8-b967-4550-878a-4f3ddb858ce0) ## 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: "R-3c" number: 167 Hall_symbol: "-R 3 2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Li # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.583333330000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.583333330000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.583333330000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.583333330000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.416666670000000 ] mass: 6.941000 reduced_to: 77 - symbol: Li # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.416666670000000 ] mass: 6.941000 reduced_to: 77 - symbol: Li # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.416666670000000 ] mass: 6.941000 reduced_to: 77 - symbol: Li # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.416666670000000 ] mass: 6.941000 reduced_to: 77 - symbol: Nb # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 92.906380 reduced_to: 101 - symbol: Nb # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 92.906380 reduced_to: 101 - symbol: Nb # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 92.906380 reduced_to: 101 - symbol: Nb # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 92.906380 reduced_to: 101 - symbol: Nb # 105 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 106 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 107 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 108 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 92.906380 reduced_to: 101 - symbol: Nb # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 92.906380 reduced_to: 101 - symbol: Nb # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 92.906380 reduced_to: 101 - symbol: Nb # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 92.906380 reduced_to: 101 - symbol: Nb # 113 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 114 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 115 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 92.906380 reduced_to: 97 - 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