# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/2028c3b2-7f21-46d6-bf4c-c5bdbf338f4d/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 BaLa2O4 / Fd-3m (227) / materials id 755558](https://mdr.nims.go.jp/datasets/54cec51b-fe72-4a4f-8f2f-4c941c7db466) ## 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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[ 0.000000000000000, 0.000000000000000, 2.667667251428578 ] - # 2 (Ba) - [ 2.667667251428578, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.667667251428578, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.667667251428578 ] - # 3 (La) - [ 3.857196871428583, -0.700403609999998, -0.700403609999998 ] - [ -0.700403609999998, 3.857196871428583, 0.700403609999998 ] - [ -0.700403609999998, 0.700403609999998, 3.857196871428583 ] - # 4 (La) - [ 3.857196871428583, 0.700403609999998, 0.700403609999998 ] - [ 0.700403609999998, 3.857196871428583, 0.700403609999998 ] - [ 0.700403609999998, 0.700403609999998, 3.857196871428583 ] - # 5 (La) - [ 3.857196871428583, -0.700403609999998, 0.700403609999998 ] - [ -0.700403609999998, 3.857196871428583, -0.700403609999998 ] - [ 0.700403609999998, -0.700403609999998, 3.857196871428583 ] - # 6 (La) - [ 3.857196871428583, 0.700403609999998, -0.700403609999998 ] - [ 0.700403609999998, 3.857196871428583, -0.700403609999998 ] - [ -0.700403609999998, -0.700403609999998, 3.857196871428583 ] - 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