# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/1716f55e-b227-48f3-8273-96cc1569759f/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 Li6MoN4 / P4_2/nmc (137) / materials id 8804](https://mdr.nims.go.jp/datasets/689cbc3a-8e94-40a5-9365-7e9d6f366e93) ## Fulltext elements: [Li, N, Mo]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, 95.94]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: [6.175416003409653e-01, 6.584228173604680e-02, 7.733493996396953e-01, 3.089213491164667e+00, 5.826962358177414e-02, 0.000000000000000e+00, 6.220570617334024e+01, -1.713442737703233e+01, 2.792853074427643e+02, 2.256574882029359e+00, -9.586293138577294e+01, -1.914220082326452e+01, -1.809143352912092e+01, 8.728067754322453e+02, 2.268552654494009e+01, 0.000000000000000e+00, 1.009615597261421e+04, 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