# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/99d93446-91cb-4673-8d42-0603ba9f49b1/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 K3H5Pd / P4/mbm (127) / materials id 642736](https://mdr.nims.go.jp/datasets/9d5dc198-e234-4a07-b889-f03839103b92) ## Fulltext elements: [K, H, Pd]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: [39.1, 1.008, 106.4]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: [2.180314840094040e+03, 5.474566760624837e-01, 2.964281799726131e+00, 4.854242247172789e-02, 1.133725292951302e-02, 0.000000000000000e+00, 0.000000000000000e+00, -9.498542292155658e+05, 0.000000000000000e+00, 7.023359427038798e+02, -1.032329519468513e+04, 8.890713976827626e+02, -2.975890374757781e+02, 0.000000000000000e+00, 1.612778624265231e+03, 0.000000000000000e+00, 2.833994098435857e+01, 2.623137462389264e+00, 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