# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f890dcc7-44c3-4d16-b932-e086ac6383fe/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 LiTaO3 / R3c (161) / materials id 3666](https://mdr.nims.go.jp/datasets/23511acb-c052-4c9c-be2c-fbd36f3696bf) ## 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: "R3c" number: 161 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: O # 80 coordinates: [ 0.814923070000000, 0.809575920000000, 0.735777780000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 81 coordinates: [ 0.494652850000000, 0.185076930000000, 0.735777780000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 82 coordinates: [ 0.994652850000000, 0.185076930000000, 0.735777780000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 83 coordinates: [ 0.494652850000000, 0.685076930000000, 0.735777780000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 84 coordinates: [ 0.994652850000000, 0.685076930000000, 0.735777780000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 85 coordinates: [ 0.190424080000000, 0.005347150000000, 0.735777780000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 86 coordinates: [ 0.690424080000000, 0.005347150000000, 0.735777780000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 87 coordinates: [ 0.190424080000000, 0.505347150000000, 0.735777780000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 88 coordinates: [ 0.690424080000000, 0.505347150000000, 0.735777780000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 89 coordinates: [ 0.161319515000000, 0.142909255000000, 0.902444440000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 90 coordinates: [ 0.661319515000000, 0.142909255000000, 0.902444440000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 91 coordinates: [ 0.161319515000000, 0.642909255000000, 0.902444440000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 92 coordinates: [ 0.661319515000000, 0.642909255000000, 0.902444440000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 93 coordinates: [ 0.357090745000000, 0.018410265000000, 0.902444440000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 94 coordinates: [ 0.857090745000000, 0.018410265000000, 0.902444440000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 95 coordinates: [ 0.357090745000000, 0.518410265000000, 0.902444440000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 96 coordinates: [ 0.857090745000000, 0.518410265000000, 0.902444440000000 ] mass: 15.999400 reduced_to: 45 - symbol: Ta # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.332077830000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.332077830000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.332077830000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.332077830000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.165411170000000 ] mass: 180.947880 reduced_to: 101 - symbol: Ta # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.165411170000000 ] mass: 180.947880 reduced_to: 101 - symbol: Ta # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.165411170000000 ] mass: 180.947880 reduced_to: 101 - symbol: Ta # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.165411170000000 ] mass: 180.947880 reduced_to: 101 - symbol: Ta # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.665411170000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.665411170000000 ] mass: 180.947880 reduced_to: 97 - 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