# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/ab0d9174-a5f3-4dec-a954-2f13a81c7a53/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 ScCuS2 / P3m1 (156) / materials id 6980](https://mdr.nims.go.jp/datasets/0c1f33fa-4db6-4a35-8ced-e5e46e2ad34c) ## Fulltext elements: [S, Sc, Cu]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, 44.96, 63.55]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: [2.079080314312974e+02, 2.557518365636828e-01, 2.709280732891355e-01, 2.956001481001945e+02, 4.480044327909109e-01, -2.187980854085331e+02, 0.000000000000000e+00, 5.227648169386604e+05, -1.130051382169005e+06, 3.000190264783116e+01, 5.951755576681173e+02, 3.737424377886795e+06, 2.588796701726410e+03, 2.556053206582585e+01, -6.560938229830772e+03, -3.019268290124849e+05, 0.000000000000000e+00, 0.000000000000000e+00, 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