# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/6aa13db7-247d-4cfc-a149-824c368ce3bb/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 H4BrN / P-43m (215) / materials id 36248](https://mdr.nims.go.jp/datasets/75fc0632-5947-404c-bda0-d01d4a2199a6) ## Fulltext elements: [Br, H, N]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: [79.9, 1.008, 14.01]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: [1.237791219650681e+03, 4.888084419389213e-02, -1.537675220680533e+01, 3.888107614257149e-03, -2.767349450043361e-03, -3.018334844888142e+03, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.115889785525969e+02, -5.816051652221628e+04, 6.290275386058082e+01, -8.105532176589461e-01, 0.000000000000000e+00, -4.184103810478531e+02, 0.000000000000000e+00, 8.122295232926777e-02, 7.514215539782237e-02, 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