# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/94a58c44-6da8-4bc1-b096-9cff15b4a3c7/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 KBS2 / R-3c (167) / materials id 15012](https://mdr.nims.go.jp/datasets/44baf2d2-21c6-4d9e-aff4-214099d65104) ## Fulltext elements: [B, S, K]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: [10.81, 32.07, 39.1]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: [-1.168801318177165e+01, -1.816651968114624e-01, -1.211872340265572e+02, 3.722653065056881e+01, 3.221179186036532e+01, -6.752958191111741e+04, -4.283449857481652e+05, 1.766036038490184e+03, 0.000000000000000e+00, 6.529695604680775e+00, -8.655666641161153e+04, -3.639023379701370e+02, -6.320253993115431e+03, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, -2.482510036901166e+06, 8.369308295529037e+05, 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