# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/27e97304-6bfc-46ea-8c87-e85a2161bf3c/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 La2ReO5 / I4/m (87) / materials id 27539](https://mdr.nims.go.jp/datasets/b1430cda-a3a9-4cc5-8796-18bc9744568f) ## Fulltext elements: [O, La, Re]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, 138.9, 186.2]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: [4.667536670448791e+00, 2.397245174180580e+00, 1.278774586850340e-01, -1.205986337764203e+02, -5.838575331389233e+01, 7.842551848089951e-01, -4.701254842746397e+03, -2.675038556661561e+03, -4.618325830320256e+02, 8.691167071566776e+02, -4.884286127026557e+01, 3.378735287293979e+06, 7.946965466737952e+04, 8.883967686964356e+00, 2.634964592948256e+04, -1.174226524371284e+01, 0.000000000000000e+00, 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