# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/3c2302c1-ffe6-45e1-ae38-5a9b5efa05d3/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 Na4Br2O / I4/mmm (139) / materials id 28599](https://mdr.nims.go.jp/datasets/f194ee48-ea33-4895-9b5d-816a161f9b22) ## Fulltext elements: [O, Na, Br]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: [16.0, 22.99, 79.9]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: [0.000000000000000e+00, 2.575047732834377e-02, 1.672858845399306e+02, 4.695090650554928e+00, 2.816341995466927e+00, 3.625457336761127e+03, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 8.679965149587130e+00, 1.030900471601105e+05, -2.930297994815910e+00, 2.851241997585560e+03, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 2.039866847871091e+04, 1.470993768624521e+05, 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