# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/f29b40ba-9971-46af-b150-27c11b9dd82b/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 Ba2CePtO6 / Fm-3m (225) / materials id 21879](https://mdr.nims.go.jp/datasets/a5f5f4c8-94e4-44c1-b01d-88715ac09f33) ## Fulltext phonopy: version: "2.44.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"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: Ce # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 140.116000 - symbol: Pt # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ -0.119052818962946, 0.119052818962946, 0.119052818962946 ] # a* - [ 0.119052818962946, -0.119052818962946, 0.119052818962946 ] # b* - [ 0.119052818962946, 0.119052818962946, -0.119052818962946 ] # c*unit_cell: lattice: - [ 8.399633109999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.399633109999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.399633109999998 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.761496736884625 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.761496736884625, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.238503263115375, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - 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symbol: Ba # 25 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 26 - symbol: Ba # 27 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 28 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 26 - symbol: Ba # 29 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 26 - symbol: Ba # 31 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 26 - symbol: Ce # 33 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 140.116000 reduced_to: 33 - 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