# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/5a2717d2-7db2-451f-82a2-4ea1fbb4691f/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 LuCuS2 / Pnma (62) / materials id 12457](https://mdr.nims.go.jp/datasets/555b2982-bfd2-4ec2-8d52-5c2fdf04d6e9) ## Fulltext elements: [S, Cu, Lu]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, 175.0]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: [9.259212173397791e+02, 2.744542237960315e-02, 1.617389446014750e+00, 2.439258506685793e-01, 7.616932299116353e+00, 1.195884230194752e+03, 0.000000000000000e+00, -1.707701072812933e+05, 1.407297361469601e+06, 3.851494988740996e+01, 1.860795325951118e+03, 2.901567111237957e+02, -6.496078111069732e+03, -2.483724750964388e+02, 9.392073613560773e+03, 1.178987156158567e+07, -2.340369942316936e+03, 3.639224988698011e+04, 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