# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/12b63771-a3b3-42ff-8c94-d3db28ca8ea3/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 Li2ZrN2 / P-3m1 (164) / materials id 3216](https://mdr.nims.go.jp/datasets/9fa8140d-d3e3-460a-b039-e1c1e3330db2) ## Fulltext elements: [Li, N, 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, 14.01, 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: [1.194470470116296e-01, 1.054843533556071e-02, 1.511175448568406e+00, 4.082475667422805e+00, -3.486103539891840e-02, 3.089107650281731e+01, 1.484845892303812e+01, -5.045581064010209e+00, -2.344082361430789e+03, 2.128446575565727e+00, 5.305873605191533e+01, -2.419608538168245e+02, -2.832602892740661e+02, 2.038661424129699e+03, 6.876492251352950e+01, -2.054623430981876e+03, 1.254202646912658e+04, 7.424173163676253e+02, 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