# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/5f2f7d51-d22b-4c8b-8e77-e5efd25ac5d2/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 PrLuO3 / Pnma (62) / materials id 21872](https://mdr.nims.go.jp/datasets/c77a2255-65cf-44d3-a66f-11cf9051dafe) ## Fulltext elements: [O, Pr, Lu]cutoff: 8.0pair_type: gaussianfeature_type: gtinvmodel_type: 3max_p: 2max_l: 8gtinv_order: 3gtinv_maxl: [8, 8]gtinv_sym: [0, 0]gtinv_version: 1electrostatic: 0mass: [16.0, 140.9, 175.0]n_pair_params: 11pair_params:- [1.0, 0.0]- [1.0, 0.7777777777777778]- [1.0, 1.5555555555555556]- [1.0, 2.3333333333333335]- [1.0, 3.111111111111111]- [1.0, 3.888888888888889]- [1.0, 4.666666666666667]- [1.0, 5.444444444444445]- [1.0, 6.222222222222222]- [1.0, 7.0]- [0.0, 0.0]n_type_pairs: 6type_pairs:- atom_type_pair: [0, 0] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [0, 1] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [0, 2] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [1, 1] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [1, 2] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [2, 2] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]type_full: 1type_indices: [0, 1, 2]n_coeffs: 38511coeffs: [1.815954414918443e+01, 6.754853470324199e-01, 6.315606110217051e-02, 8.464572970208455e+01, 1.017732068354293e+02, 3.760782879973124e+04, -4.259642358261738e+04, 5.848415662472508e+04, 6.879741300816729e+03, 9.271012697518991e+01, -1.110465396501608e+03, 0.000000000000000e+00, -9.771776857602205e+04, 2.572399838939525e+01, 4.783166806813746e+03, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 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