# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/a97e35ee-b6cf-47d3-969b-7b798e7b191c/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 H8NF5 / I4_1/a (88) / materials id 28124](https://mdr.nims.go.jp/datasets/cb6e397c-c18e-4b13-a041-47859e971226) ## Fulltext elements: [H, N, F]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: [1.008, 14.01, 19.0]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: [1.425734930430575e-02, -5.752819623060837e-02, -1.511554916153696e+00, 0.000000000000000e+00, 8.867619874391616e+00, -4.802181626128229e-01, -1.357595238049778e-02, -7.162153303569710e-02, -1.945227173352426e+01, -8.539310810594913e-02, 7.742180649495208e+00, 0.000000000000000e+00, -3.354194449643856e+01, -6.753736655210430e+00, -1.733992748956688e+03, -1.367960450270097e+02, 0.000000000000000e+00, 0.000000000000000e+00, 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