# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/66b87bbf-e00b-4cd7-9da5-bc2f72d487cb/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 BaBrF / P4/nmm (129) / materials id 23070](https://mdr.nims.go.jp/datasets/0bf4a104-14b9-4f1d-82f0-aeed3a2e21f2) ## Fulltext elements: [F, Br, 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: [19.0, 79.9, 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: [1.854915899985524e+01, 1.356051128242294e+01, 6.938498810058265e-02, 2.242105695087824e+02, 3.372038461992150e+01, 1.846530274745780e+04, -1.366914465034391e+06, 0.000000000000000e+00, -3.793552379668643e+03, 0.000000000000000e+00, 6.757610961841393e+04, 0.000000000000000e+00, 0.000000000000000e+00, 5.378409029034373e+01, -5.002042298405234e+05, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 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