# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/0cafa67b-ec92-4df8-85be-ac063b53e92b/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 LiNbS2 / P6_3/mmc (194) / materials id 7936](https://mdr.nims.go.jp/datasets/c8ffc514-4522-4b51-9d99-515e156e4ef3) ## Fulltext elements: [Li, S, 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: [6.941, 32.07, 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: [3.834282770063227e+00, 1.426442554337496e-02, 9.028894858780724e+00, 6.849406617093557e+00, 1.814601658678370e-01, 7.487376280338471e+01, 0.000000000000000e+00, -1.010156343290048e+04, 0.000000000000000e+00, -2.623683662632341e+00, -1.085710580880512e+04, -4.940882636280383e+04, 1.276492409512531e+03, 0.000000000000000e+00, 6.619917407215997e+03, 0.000000000000000e+00, -1.004059407279538e+05, 7.864907969952170e+03, 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