# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/1f36d0b3-5049-4d95-b450-fbbb7a2257fc/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 Ba3MoN4 / Pbca (61) / materials id 8863](https://mdr.nims.go.jp/datasets/69acc9a0-db8d-45c6-b262-a95caa563b90) ## Fulltext elements: [N, Mo, 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, 95.94, 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: [1.138174305621471e+01, -1.120843565101016e-01, -1.510764816276393e+00, 0.000000000000000e+00, -1.768641374238595e+02, 8.289223620324330e+03, 3.706732666985184e+05, -5.057829990996045e+02, 4.099910468999235e+04, 6.817808741983422e+00, -5.006455538239079e+03, 0.000000000000000e+00, 6.482478938533811e+04, 1.410503209636748e+04, 3.884275179525990e+06, -4.742463121181279e+07, 0.000000000000000e+00, 0.000000000000000e+00, 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