# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/d5a104ec-97ef-43d8-98e9-f1e0d86595a4/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 Ca4Ta2O9 / P-3c1 (165) / materials id 769307](https://mdr.nims.go.jp/datasets/549a969d-6006-40cf-8a76-bd0399bd3a75) ## Fulltext elements: [Ca, 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: [40.08, 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: [6.572224025544709e+01, 1.162725336053387e+02, 2.662025896025857e-01, 1.439688143985559e+01, 7.237945972893638e-02, 3.521446194109596e+00, 6.570013451179960e+06, 0.000000000000000e+00, -9.377962978855536e+03, 0.000000000000000e+00, 1.409394999356198e+05, -7.384072618505510e+06, 2.578360747511342e+04, 8.326946265249073e+01, -4.261121198595396e+02, 7.227571925769826e+02, -3.058903759243481e+05, 2.751605179547045e+02, 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