# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/19837d32-8c29-4024-8606-2ad3e56629bc/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 [First-principles lattice thermal conductivity calculation for MgAl2O4 / Fd-3m (227) / materials id 3536](https://mdr.nims.go.jp/datasets/417f3f69-5bae-4efd-b01e-3e7530a49fd6) ## Fulltext phonopy: version: "2.44.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fd-3m" number: 227 Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Al # 41 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 42 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 42 - symbol: Al # 43 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 43 - symbol: Al # 44 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 44 - symbol: Al # 45 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 46 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 42 - symbol: Al # 47 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 43 - symbol: Al # 48 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 44 - symbol: Al # 49 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 50 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 42 - symbol: Al # 51 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 43 - symbol: Al # 52 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 44 - symbol: Al # 53 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 54 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 42 - symbol: Al # 55 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 43 - symbol: Al # 56 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 44nac: born_effective_charge: - # 1 (O) - [ -1.894834080000005, 0.002743180000000, -0.002743180000000 ] - [ 0.002743180000000, -1.894834080000005, -0.002743180000000 ] - [ -0.002743180000000, -0.002743180000000, -1.894834080000005 ] - # 2 (O) - [ -1.894834080000005, -0.002743180000000, 0.002743180000000 ] - [ -0.002743180000000, -1.894834080000005, -0.002743180000000 ] - [ 0.002743180000000, -0.002743180000000, -1.894834080000005 ] - # 3 (O) - [ -1.894834080000005, -0.002743180000000, -0.002743180000000 ] - [ -0.002743180000000, -1.894834080000005, 0.002743180000000 ] - [ -0.002743180000000, 0.002743180000000, -1.894834080000005 ] - # 4 (O) - [ -1.894834080000005, 0.002743180000000, 0.002743180000000 ] - [ 0.002743180000000, -1.894834080000005, 0.002743180000000 ] - [ 0.002743180000000, 0.002743180000000, -1.894834080000005 ] - # 5 (O) - [ -1.894834080000005, -0.002743180000000, -0.002743180000000 ] - [ -0.002743180000000, -1.894834080000005, 0.002743180000000 ] - [ -0.002743180000000, 0.002743180000000, -1.894834080000005 ] - # 6 (O) - [ -1.894834080000005, 0.002743180000000, 0.002743180000000 ] - [ 0.002743180000000, -1.894834080000005, 0.002743180000000 ] - 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