# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/40ab0519-6852-4ec9-95b5-f6f52b1c0e5b/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 TlF / Pbcm (57) / materials id 720](https://mdr.nims.go.jp/datasets/98ff6f7b-e35f-4d6a-a78f-706e171f0680) ## Fulltext elements: [F, Tl]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, 204.4]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: 3type_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: [1, 1] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]type_full: 1type_indices: [0, 1]n_coeffs: 8283coeffs: [1.875494005952205e+01, -7.303924889615937e-02, 5.815426698688890e+02, 1.563494557725124e+05, 3.788979955269775e+04, -5.969801026675366e+02, -2.460118576841545e+06, 0.000000000000000e+00, -1.420355354186390e+06, -1.493285564125077e+05, 1.896520180721473e+03, -6.321718375528491e+06, 0.000000000000000e+00, -2.888229568504984e+06, -1.330304102421753e+05, 7.273244426613199e+02, 1.094148429810340e+06, 0.000000000000000e+00, -8.585822516983149e+04, -1.944700376182188e+04, -4.014917103245478e+01, -1.588764239173688e+06, 0.000000000000000e+00, -3.353324299431473e+06, 2.360620189441820e+04, 2.127974762157957e+02, -4.384940549871209e+06, 0.000000000000000e+00, 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