# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/4f8e8a03-6140-4d5b-b8a3-ad585c4e411e/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 Li5TlO4 / P4_2/nmc (137) / materials id 27483](https://mdr.nims.go.jp/datasets/364c34c7-e526-4eef-9e9a-dcc0c3f00911) ## Fulltext elements: [Li, O, 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: [6.941, 16.0, 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: 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: [1.939237606091768e+00, -1.194064196573208e-02, 5.253967728955749e+00, 9.464577393397423e+00, 3.113146796430812e-01, 1.286626312010882e+04, 8.876496916980827e+01, 1.089240715815080e+01, -1.675756691824218e+02, 6.087225603409093e-01, 6.359174596136338e+02, 5.263535083281882e+02, -5.238671700247557e+01, 1.929128086964344e+04, -8.895762637314800e+02, 0.000000000000000e+00, -8.564639903350985e+04, 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