# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/feefd586-489f-473f-878e-4520d12fbf08/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 Ba(BeN)2 / I4/mcm (140) / materials id 12927](https://mdr.nims.go.jp/datasets/caddd7a6-d5f4-472a-84c8-30c66e06d8cc) ## Fulltext elements: [Be, N, 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: [9.012, 14.01, 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: [1.558834508551435e-01, 3.964465433423880e-02, 6.824351460624762e+00, 1.695398520563432e+00, 2.253332081607712e+00, 1.900459460419990e+03, 2.678009782727345e+01, -1.222276934279488e+00, 2.018936177553676e+02, 2.172567461065694e+00, 2.734523683807572e+02, 3.003084623492758e+01, -1.598106254047054e+02, -2.900412517779769e+04, -2.676557538700823e+03, 0.000000000000000e+00, -6.341065275051328e+03, 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