# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/84718c3b-e1ff-4e87-bbd7-b9db1ef6141c/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 NbCu3S4 / P-43m (215) / materials id 5621](https://mdr.nims.go.jp/datasets/c11e3b29-7a2d-44e6-8ceb-dcb83c6559ab) ## Fulltext elements: [S, Cu, Nb]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: [32.07, 63.55, 92.91]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: [8.890295742475655e+01, 2.916490172191523e-02, 5.501496519110777e-02, -1.027106005997520e+02, 9.354959376746026e-01, 0.000000000000000e+00, 0.000000000000000e+00, 2.930838491693145e+03, 2.178250323930822e+04, 9.125533449069408e+00, 7.842385516622049e+00, -1.961652805924736e+04, 3.730128915743874e+02, 1.814543095309179e+01, 5.330993828106766e+01, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 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