# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/e7a97c02-527d-45b4-84c0-5749dacdd99b/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 ThGeO4 / I4_1/a (88) / materials id 9756](https://mdr.nims.go.jp/datasets/e7bb69cd-6439-433b-8786-74e0882edac7) ## Fulltext elements: [O, Ge, Th]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: [16.0, 72.61, 232.0]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: [1.517707003174094e+01, 4.348615312098131e-02, 3.090191957965423e-01, 6.040282383034262e+03, 1.028838191679392e+03, 6.659401885115559e+02, -1.812024401134736e+03, -3.105005025930405e+01, 5.706635514161479e+03, 2.190891314601077e+00, 1.304659112546904e+02, -2.543118461651760e+05, 1.595493474234066e+03, 2.159973863700372e+02, 1.630177031418618e+06, 8.305441029594047e+06, 0.000000000000000e+00, 0.000000000000000e+00, 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