# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/00460abb-d114-4a32-a7cf-8461a8060e5f/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 Ba2ZnN2 / I4/mmm (139) / materials id 9307](https://mdr.nims.go.jp/datasets/4402bc09-127a-4735-b88f-be2bb457bef4) ## Fulltext elements: [N, Zn, Ba]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, 65.39, 137.3]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: [-8.878011043771754e+01, 5.636437041823401e-02, 7.361861234156806e-01, 7.353376387150513e+03, 4.212400550541594e+01, 5.768197430764335e+02, 0.000000000000000e+00, 1.279210835823066e+04, 2.121695651148445e+06, 4.462808428454944e+00, 6.268192257194629e+01, 0.000000000000000e+00, -1.814458864455394e+02, 2.035012660623234e+03, 5.256776746113269e+05, 3.758268680801601e+05, 0.000000000000000e+00, 0.000000000000000e+00, 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