# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/2a184869-6110-42f3-9e69-c660d7a60860/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 Pr5C2Br9 / P2_1/c (14) / materials id 29416](https://mdr.nims.go.jp/datasets/5b89badb-5967-451f-a052-01e9959c2c35) ## Fulltext elements: [C, Br, Pr]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: [12.01, 79.9, 140.9]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: [-7.879116118990928e-02, 8.209062036181913e+02, 4.508522525728784e-01, -4.702397469191795e+02, 4.373542554891165e+01, 8.420374213660667e+03, -4.547388349518416e-01, -6.434547957980529e+04, 1.016335357689362e+02, 0.000000000000000e+00, 1.455678681742734e+06, 0.000000000000000e+00, 0.000000000000000e+00, 4.340548504774335e+02, -1.014873945417882e+04, 4.971646644259054e+06, 0.000000000000000e+00, 0.000000000000000e+00, 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