# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/1d1b7131-1ce6-4065-bc32-55b7901f44ff/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 BaO / Fm-3m (225) / materials id 1342](https://mdr.nims.go.jp/datasets/a98b36f9-716c-4724-a112-cff5d48440c7) ## Fulltext phono3py: version: "3.21.0" 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 2.766838630000000, 2.766838630000000 ] # a - 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symbol: O # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 5supercell: lattice: - [ 11.067354520000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.067354520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.067354520000000 ] # c points: - symbol: O # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - 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