# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/081eb8b4-05d7-420a-ac61-21ef890ac062/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 Pb9(Br5O2)2 / P4/n (85) / materials id 28041](https://mdr.nims.go.jp/datasets/034ac983-6a5c-4d1f-a6e0-251d714ba0b5) ## Fulltext elements: [O, Br, Pb]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, 79.9, 207.2]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: [2.764671334653045e+00, 6.933622057336853e+00, 4.444222331450175e-02, 1.638334029626055e+03, 3.139125950901234e+01, 7.656323665335027e+01, 1.931434204271448e+04, 2.846834935410208e+06, -1.522500076062387e+03, 2.648898341101570e+06, 6.094429987030754e+04, 0.000000000000000e+00, -6.657944687870558e+06, 8.199079693841298e+01, -1.882997109603117e+04, 3.442401918944999e+05, 0.000000000000000e+00, 0.000000000000000e+00, 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