# Fileset

[polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/1aa383b7-d5c0-42a5-b690-eb28c54a1f0a/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 ThNCl / P4/nmm (129) / materials id 28065](https://mdr.nims.go.jp/datasets/6020566b-b1c1-4f6a-b185-1e7fa9b9c888)

## Fulltext

elements:      [N, Cl, 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:          [14.01, 35.45, 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: [1.654184706819013e+01, 3.871817799589201e+00, 7.355686250544095e-02, 1.508723631613292e+01, 3.811847549554455e+00, 3.566735353036575e+02, -1.818005209545433e+04, -1.285327079865476e+04, 3.000583197084399e+02, 7.255638843143990e+04, 1.119026118268396e+03, 0.000000000000000e+00, -3.231765643456515e+05, 2.973803859708049e+01, 6.752822382091284e+03, 1.094097459994058e+04, 3.547233269668960e+05, 4.894951829618780e+04, 1.509161258408510e+05, 0.000000000000000e+00, 0.000000000000000e+00, 1.904541595907748e+04, 2.371512190205264e+06, 6.612327086328175e+02, -4.256369891392008e+05, -1.924213369960022e+05, 0.000000000000000e+00, 9.976422756089134e+05, 6.892347054010929e+01, -2.352325227573137e+03, 8.785355843629726e+04, 0.000000000000000e+00, 1.745560521003917e+06, -9.371575597691795e+03, 0.000000000000000e+00, 0.000000000000000e+00, 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