# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/39cd07ac-37ce-47d6-836f-0dc50713d9f2/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 Sm(ErS2)3 / P2_1/m (11) / materials id 13283](https://mdr.nims.go.jp/datasets/da2fd121-b93d-4bb6-bc42-7658480b8ae9) ## Fulltext elements: [S, Sm, Er]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, 150.4, 167.3]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: [4.352113380293385e+01, -2.404300679276062e+00, 2.626854485504331e+00, 3.925240244159930e+03, 1.460460736026987e+04, -8.393028743491557e+03, 2.321964981533941e+06, 2.701413549804219e+06, -1.788087238371825e+06, -3.376536746786898e+04, 2.360877706836526e+04, 0.000000000000000e+00, 0.000000000000000e+00, -1.309009379942513e+03, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 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