# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/0e98ab30-25e0-4752-bf5d-039c562f0c12/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 SrSc2O4 / Fd-3m (227) / materials id 754114](https://mdr.nims.go.jp/datasets/58ba45e9-e917-47eb-961c-5916722d88a6) ## 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, 2.541586731428575 ] - # 2 (Sr) - [ 2.541586731428575, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.541586731428575, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.541586731428575 ] - # 3 (Sc) - [ 3.692838771428558, -0.838491520000000, 0.838491520000000 ] - [ -0.838491520000000, 3.692838771428558, -0.838491520000000 ] - [ 0.838491520000000, -0.838491520000000, 3.692838771428558 ] - # 4 (Sc) - [ 3.692838771428558, 0.838491520000000, -0.838491520000000 ] - [ 0.838491520000000, 3.692838771428558, -0.838491520000000 ] - [ -0.838491520000000, -0.838491520000000, 3.692838771428558 ] - # 5 (Sc) - [ 3.692838771428558, -0.838491520000000, -0.838491520000000 ] - [ -0.838491520000000, 3.692838771428558, 0.838491520000000 ] - [ -0.838491520000000, 0.838491520000000, 3.692838771428558 ] - # 6 (Sc) - [ 3.692838771428558, 0.838491520000000, 0.838491520000000 ] - [ 0.838491520000000, 3.692838771428558, 0.838491520000000 ] - [ 0.838491520000000, 0.838491520000000, 3.692838771428558 ] - 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# 12 (O) - [ -2.481816068571422, 0.079356510000000, 0.079356510000000 ] - [ 0.079356510000000, -2.481816068571422, 0.079356510000000 ] - [ 0.079356510000000, 0.079356510000000, -2.481816068571422 ] - # 13 (O) - [ -2.481816068571422, -0.079356510000000, 0.079356510000000 ] - [ -0.079356510000000, -2.481816068571422, -0.079356510000000 ] - [ 0.079356510000000, -0.079356510000000, -2.481816068571422 ] - # 14 (O) - [ -2.481816068571422, 0.079356510000000, -0.079356510000000 ] - [ 0.079356510000000, -2.481816068571422, -0.079356510000000 ] - [ -0.079356510000000, -0.079356510000000, -2.481816068571422 ] dielectric_constant: - [ 4.187589690000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.187589690000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.187589690000003 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0009090374685471, -0.0042360080411408, -0.0090127624375753 ] - [ -0.0030612876151209, 0.0023940665391745, -0.0092139548264311 ] - 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