# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/1fe6dfee-d1fd-4ae2-8c0d-8c42f2df9117/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 Ca2NCl / R-3m (166) / materials id 22936](https://mdr.nims.go.jp/datasets/36f5d868-c105-4d98-a25c-53d3a03d80ff) ## Fulltext elements: [N, Cl, Ca]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: [14.01, 35.45, 40.08]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: [2.424040269930485e+02, 6.740722557221901e+02, 1.714226170352973e-02, 8.073266039602892e+01, 4.955162295427899e-01, 5.085190182115186e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.222362213332959e+04, 0.000000000000000e+00, 1.531748152338510e+05, 0.000000000000000e+00, 0.000000000000000e+00, 1.300656752385797e+01, 8.757993874259263e+02, 4.313598325003817e+02, 0.000000000000000e+00, 1.447292872585544e+05, 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