# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/a4a52260-adcd-4fe9-a4dd-b27f4772988f/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 Ba3WN4 / Pbca (61) / materials id 14743](https://mdr.nims.go.jp/datasets/99d3fe2b-6b5b-415a-9a8a-c8ab566c55d8) ## Fulltext elements: [N, Ba, W]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, 137.3, 183.8]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: [1.816084104449577e+01, 1.344648879549254e+00, -1.472260380032413e-01, -3.335435352558710e+03, -1.458445386008776e+02, 0.000000000000000e+00, 5.195639436798176e+05, 1.677731206634716e+05, 1.648772030290395e+03, 6.362107740826775e+03, -8.342185996598451e+03, -4.875198157729502e+07, 6.241906377655457e+06, 9.938567622934833e+00, -4.022084859718986e+04, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 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