# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/6bf0a087-5a78-4a0f-aa5b-90b9c4ffdeea/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 PrPO4 / P2_1/c (14) / materials id 4589](https://mdr.nims.go.jp/datasets/834d7b02-720d-4234-a682-7d24659a4d5b) ## Fulltext elements: [O, P, Pr]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, 30.97, 140.9]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: [7.647731204772819e-01, -9.581166912823931e-02, 1.289523217943546e+00, 4.247455773580985e+04, 2.809811999616072e+01, 3.770219359101064e+04, 2.560820091866713e+02, 1.399803016943737e+02, 5.064531500163918e+03, 1.670891842412037e+00, -3.172523769751263e+02, 1.297405088322303e+05, 1.329038123083774e+03, -5.429200827948185e+02, 8.578891386328355e+04, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 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