# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/f8fc750b-2844-42c9-92d9-0cd3b4d41dad/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 Li4ZrF8 / Pnma (62) / materials id 9308](https://mdr.nims.go.jp/datasets/c65e9e9b-9538-459f-9118-3968d64e6630) ## Fulltext elements: [Li, F, Zr]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, 19.0, 91.22]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: [8.718064010458310e+00, -5.080196171546467e-02, 8.064738029463267e+01, 1.579165593341685e+00, 3.069543414818205e-01, 0.000000000000000e+00, 1.598629447427540e+02, 5.042678781544151e+01, -8.364983589011288e+04, 1.820032236545525e+00, -2.755616676260987e+03, 1.231800794575586e+02, -9.593110876346879e+01, -9.705892515274527e+04, 8.928709281362491e+03, 0.000000000000000e+00, -2.928444441875399e+02, 5.512443286457825e+02, 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