# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/586b20d1-f0c9-45f1-ae66-0ce8de995a51/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 Li3AlF6 / Pna2_1 (33) / materials id 556020](https://mdr.nims.go.jp/datasets/268dc8af-f8ca-4692-b1ab-a03c3dfe79b1) ## Fulltext elements: [Li, Al, F]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: [6.941, 26.98, 19.0]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: [1.652148488141379e+00, 2.616562838798256e+00, 2.627880995565651e-02, 0.000000000000000e+00, -8.600218426048896e-03, 1.139422249124742e+00, -2.468061730587141e+03, -9.417249864416150e+03, -1.024615019630130e+02, 3.339273887962378e+04, -5.758578986779773e+02, 0.000000000000000e+00, 7.095382290458907e+01, 2.880499342544585e+00, -4.377524192098173e+01, 1.792142164815779e+02, 0.000000000000000e+00, 0.000000000000000e+00, 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