# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/5f71e7f8-8a43-4ee9-98d1-193ca2fafb38/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 TbTaO4 / C2/c (15) / materials id 554593](https://mdr.nims.go.jp/datasets/2b63ad0f-aeee-40ea-8cdf-6622dead1f38) ## Fulltext elements: [Tb, Ta, O]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: [158.9, 180.9, 16.0]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: [4.580999222035059e+03, 3.776924459578698e+03, 1.079460593166661e-01, 3.986476890830278e+02, 2.652246253737197e-01, 1.010046084719466e+01, 0.000000000000000e+00, 0.000000000000000e+00, -5.270458524170475e+05, 0.000000000000000e+00, 1.139487387868446e+06, 0.000000000000000e+00, 3.444324888503235e+05, 2.079603857112848e+02, 3.727840396036617e+02, 1.049865768401171e+03, 0.000000000000000e+00, 1.907398034519346e+04, 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