# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/8e6a8850-cd8e-4259-8dce-ea6957233243/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 Li2TiF6 / P4_2/mnm (136) / materials id 7603](https://mdr.nims.go.jp/datasets/a8f80fd1-44e2-4482-a2d2-72b26ebc1cbf) ## Fulltext elements: [Li, F, Ti]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, 19.0, 47.88]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: [5.352794557596824e-01, -3.079377818979220e-02, 2.820404623587045e+00, 1.466116718746589e+00, 2.612015917930795e-02, 0.000000000000000e+00, 4.862231409578492e+03, 3.456528333319689e+00, -1.099293595603146e+05, 1.570397991769749e+00, -3.824632674920164e+02, -2.521200858166789e+02, -1.707742916739039e+01, 7.277518836561966e+04, 1.233843014963575e+02, 0.000000000000000e+00, 6.597785443107147e+02, -1.641896875358485e+00, 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