# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/666c29c5-84b0-462d-ab8c-dcd1582942b1/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 Rb2ZrF6 / P-3m1 (164) / materials id 13946](https://mdr.nims.go.jp/datasets/f6aaa889-ca78-4802-9c0e-3ddbb62ef9c8) ## Fulltext elements: [F, Rb, 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: [19.0, 85.47, 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: [3.750558726803304e+00, -2.034996923638805e-02, 1.246355022096567e-01, 1.629109489384002e+03, 6.014277543706957e+02, 0.000000000000000e+00, 2.961078615069796e+03, 7.387218581877424e+03, 1.252502882157915e+02, -4.703923594098374e+02, -1.770034323991162e+02, 0.000000000000000e+00, 0.000000000000000e+00, 9.674259875327035e+00, 6.817747831396092e+03, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 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