# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/dee351f1-d2b0-4266-b229-6f9b90c09d4e/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 Ba2HoSbO6 / Fm-3m (225) / materials id 6687](https://mdr.nims.go.jp/datasets/f0a8e750-6594-4b72-ba3b-3d2329f33db8) ## 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: Ba # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ho # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 reciprocal_lattice: # without 2pi - [ -0.119058979400307, 0.119058979400307, 0.119058979400307 ] # a* - [ 0.119058979400307, -0.119058979400307, 0.119058979400307 ] # b* - [ 0.119058979400307, 0.119058979400307, -0.119058979400307 ] # c*unit_cell: lattice: - [ 8.399198490000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.399198490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.399198490000000 ] # c points: - symbol: O # 1 coordinates: [ 0.738061523416425, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.761938476583575 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.738061523416425 ] mass: 15.999400 reduced_to: 3 - 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