# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/2d51afb0-cebe-4737-be13-0b5bc1850b14/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 Cd(GaO2)2 / Fd-3m (227) / materials id 3443](https://mdr.nims.go.jp/datasets/e531fe21-6fe1-4f26-83bc-ff434682e48d) ## 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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[ 0.328973419999999, 0.328973419999999, 3.112718418571427 ] - # 12 (Ga) - [ 3.112718418571427, -0.328973419999999, 0.328973419999999 ] - [ -0.328973419999999, 3.112718418571427, -0.328973419999999 ] - [ 0.328973419999999, -0.328973419999999, 3.112718418571427 ] - # 13 (Cd) - [ 2.326690208571419, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.326690208571419, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.326690208571419 ] - # 14 (Cd) - [ 2.326690208571419, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.326690208571419, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.326690208571419 ] dielectric_constant: - [ 4.581792299999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.581792299999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.581792299999997 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0097524438263502, 0.0014310687283021, 0.0016857881565484 ] - [ 0.0026764386640830, 0.0084954820662975, 0.0045457079249133 ] - 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