# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5901bae5-4ab7-4501-b422-d8331076b9b1/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 LiAsO3 / R-3 (148) / materials id 9657](https://mdr.nims.go.jp/datasets/5ac77330-7195-4276-b80b-307df6cf129e) ## 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-3" number: 148 Hall_symbol: "-R 3"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 # 89 coordinates: [ 0.162395250000000, 0.017393370000000, 0.739994140000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 90 coordinates: [ 0.662395250000000, 0.017393370000000, 0.739994140000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 91 coordinates: [ 0.162395250000000, 0.517393370000000, 0.739994140000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 92 coordinates: [ 0.662395250000000, 0.517393370000000, 0.739994140000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 93 coordinates: [ 0.311668545000000, 0.495728580000000, 0.926672520000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 94 coordinates: [ 0.811668545000000, 0.495728580000000, 0.926672520000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 95 coordinates: [ 0.311668545000000, 0.995728580000000, 0.926672520000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 96 coordinates: [ 0.811668545000000, 0.995728580000000, 0.926672520000000 ] mass: 15.999400 reduced_to: 45 - symbol: As # 97 coordinates: [ 0.166666665000000, 0.333333335000000, 0.005557380000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 98 coordinates: [ 0.666666665000000, 0.333333335000000, 0.005557380000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 99 coordinates: [ 0.166666665000000, 0.833333335000000, 0.005557380000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 100 coordinates: [ 0.666666665000000, 0.833333335000000, 0.005557380000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.327775960000000 ] mass: 74.921600 reduced_to: 101 - symbol: As # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.327775960000000 ] mass: 74.921600 reduced_to: 101 - symbol: As # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.327775960000000 ] mass: 74.921600 reduced_to: 101 - symbol: As # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.327775960000000 ] mass: 74.921600 reduced_to: 101 - symbol: As # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.338890710000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.338890710000000 ] mass: 74.921600 reduced_to: 97 - 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