# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/f92ed085-2594-4a39-ab72-2ebcfef6103c/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 LuPO4 / I4_1/amd (141) / materials id 2940](https://mdr.nims.go.jp/datasets/6c75989a-9e0b-4be0-b888-50650d56da48) ## Fulltext elements: [O, P, 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, 30.97, 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: [7.004116552480890e-01, 2.987134014309205e-02, 2.174686798148282e-01, -1.543503906895043e+03, 7.018917286701318e+00, -8.112777562648606e+02, 2.798858338463273e+02, 2.355922772484525e+01, 1.310354413575521e+02, 7.804822499444021e-01, 1.984396371736509e+01, -1.685386431088609e+03, 2.753507266147685e+02, 4.939944392325442e+01, 8.748157423507027e+03, 3.844689790477311e+04, 0.000000000000000e+00, 0.000000000000000e+00, 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