# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/2d30c505-0766-4e75-ba0c-5e347c48a097/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 CaPdF6 / R-3 (148) / materials id 7922](https://mdr.nims.go.jp/datasets/f9433816-ee01-4611-8c23-d985ffb9e045) ## Fulltext elements: [F, Ca, 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: [19.0, 40.08, 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: [1.670735881782546e+00, 8.254457816890205e-02, 1.066394303468345e-01, 0.000000000000000e+00, -1.863343788021279e+03, 0.000000000000000e+00, 8.548884757820089e+02, 2.109651163958537e+03, 2.060478441543096e+02, 3.711488973649168e+01, 4.753671019711366e+00, 0.000000000000000e+00, 1.967296432237166e+06, 3.276574093797370e+00, -1.132976082601708e+06, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 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