# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/e3210bb8-5923-4fd6-ad72-428a2dee0781/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 CdCN2 / R-3m (166) / materials id 10969](https://mdr.nims.go.jp/datasets/035105df-b27f-4047-b787-9a9ec2dddafd) ## Fulltext elements: [C, N, Cd]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: [12.01, 14.01, 112.4]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: [-3.514736714927903e+02, -4.400452128207688e-03, -2.931646341828964e+01, 9.686710185321647e-02, 2.391740964431289e-01, 7.710930090477228e+00, 0.000000000000000e+00, -5.383567340610924e+03, 0.000000000000000e+00, 2.925266096230303e-01, -2.922313162816249e+02, 4.589500849746905e+00, 2.056690398021464e+02, -7.008330219551154e+04, 1.057882802334242e+04, 0.000000000000000e+00, -1.798144453433313e+02, 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