# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/e19bc149-b4eb-4d5a-87ec-8c163531c58c/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 Dy2CdS4 / Fd-3m (227) / materials id 16267](https://mdr.nims.go.jp/datasets/1e46c4e6-0aa1-414e-9600-9fc4ac596d12) ## 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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[ -0.430933030000000, -0.430933030000000, 3.839870208571428 ] - # 12 (Dy) - [ 3.839870208571428, -0.430933030000000, -0.430933030000000 ] - [ -0.430933030000000, 3.839870208571428, 0.430933030000000 ] - [ -0.430933030000000, 0.430933030000000, 3.839870208571428 ] - # 13 (Dy) - [ 3.839870208571428, 0.430933030000000, 0.430933030000000 ] - [ 0.430933030000000, 3.839870208571428, 0.430933030000000 ] - [ 0.430933030000000, 0.430933030000000, 3.839870208571428 ] - # 14 (Dy) - [ 3.839870208571428, -0.430933030000000, 0.430933030000000 ] - [ -0.430933030000000, 3.839870208571428, -0.430933030000000 ] - [ 0.430933030000000, -0.430933030000000, 3.839870208571428 ] dielectric_constant: - [ 6.589929919999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.589929919999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.589929919999997 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0011544147608773, -0.0094926850285239, 0.0029251081192167 ] - 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