# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/e172cfc7-dd09-4982-ad1a-84d84b3455f4/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 Rb3PS4 / Pnma (62) / materials id 16863](https://mdr.nims.go.jp/datasets/ef7817c7-d34a-4530-9c47-02dcee97e87c) ## Fulltext elements: [P, S, Rb]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: [30.97, 32.07, 85.47]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: [0.000000000000000e+00, 1.295420565079629e-01, -2.340966029872463e+03, 7.889008013375521e+01, 1.025545698702297e+02, 8.574921517424376e+02, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.789794067802204e+01, 2.536238816582863e+05, 1.496718161061778e+04, -3.740318400982201e+03, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, -5.098131455863410e+06, -1.859988927765881e+06, 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