# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/13baa266-97b4-492c-8f79-508fdf26648a/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 CuBiS2 / Pnma (62) / materials id 22982](https://mdr.nims.go.jp/datasets/b53bb6a5-e2c8-4c9b-95a4-926a344aab59) ## Fulltext elements: [S, Cu, Bi]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, 63.55, 209.0]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: [-5.635077324800458e+02, 1.937973199284884e-01, 3.106066225173111e+00, -3.020929211668754e+02, -4.196064054977378e+01, -4.041195379666011e+03, 0.000000000000000e+00, 1.836628684637425e+06, 2.752801622260740e+07, 1.043033637578911e+01, -5.068650037070356e+03, -1.436427942832720e+06, 1.313812104475571e+05, -3.143838217977746e+03, -7.175637300711017e+05, 4.371499374922657e+06, 0.000000000000000e+00, 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