# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/f49b998e-7965-4f96-8d7f-a8bd4156c5aa/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 NaNbS2 / P6_3/mmc (194) / materials id 7937](https://mdr.nims.go.jp/datasets/8c6f0fb5-ac96-4825-947d-17bdef89b502) ## Fulltext elements: [Na, S, Nb]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, 32.07, 92.91]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: [5.713196945356286e+00, 1.752398642218755e-01, 2.794323351290810e+00, 6.196452324673812e+00, 2.479368438462154e-01, 6.794187563865317e+01, 0.000000000000000e+00, 3.263748641079638e+04, 0.000000000000000e+00, 2.730577075504059e+02, -2.028503859980471e+05, -9.044100600456573e+03, 3.381130531813882e+03, 0.000000000000000e+00, 1.254763713419233e+05, 0.000000000000000e+00, -1.598243985696560e+05, 5.526676789306863e+03, 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