# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/82e367e2-4aa7-404c-bb3c-4d96b54fee85/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 Na4HgP2 / R-3m (166) / materials id 28591](https://mdr.nims.go.jp/datasets/a2a3230b-a972-4e90-b789-5c8ee1f36787) ## Fulltext elements: [Na, P, Hg]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: [22.99, 30.97, 200.6]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: [8.269420830849526e+00, 2.607224635650547e+00, 1.855988370246045e+00, 5.282155246603154e+04, 1.690671229780109e-01, 0.000000000000000e+00, 9.844261991960679e+04, 4.549551891826194e+04, 0.000000000000000e+00, 2.779784952193389e+03, -5.632724532459734e+04, 0.000000000000000e+00, -7.067784988590430e+02, 0.000000000000000e+00, -1.380152535145140e+03, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 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