# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/ff5a9003-7caf-42db-b68a-6cf950d4193d/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 KBrF4 / I4/mcm (140) / materials id 23550](https://mdr.nims.go.jp/datasets/6bab4557-5ae9-47f5-be73-790d87b074e2) ## Fulltext elements: [F, K, 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: [19.0, 39.1, 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: [2.415161965904570e+00, 6.434583235232667e-01, 8.227704955790549e-02, -2.351141440422625e+05, -3.131655359132892e+04, -5.575332126202738e+04, 3.898409834742989e+03, 5.603465768977670e+03, -4.276034872328371e+01, 1.860593354808563e+02, 1.919944747876573e+03, 0.000000000000000e+00, 0.000000000000000e+00, 6.039209215464234e+00, 4.095176474677892e+06, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 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