# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/0f4fd256-9537-4039-a7b5-9ce039f7fa5e/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 H5NF2 / Pmna (53) / materials id 31043](https://mdr.nims.go.jp/datasets/40054672-524e-4f03-a5c5-2404ee02dc09) ## 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: [-3.706555219835375e-02, -1.267535673648724e-01, -2.203872428385396e-01, 2.211485864326211e+03, 6.447201143813866e+00, 5.160638905953818e-01, 1.151315771742457e-01, -5.459199292470071e-01, 2.271524900590392e+00, -2.489850293762170e-01, 2.233297708435293e+00, -5.971566111862331e+04, -9.802125795530253e+01, -8.596116124905815e-01, 2.749482158231749e+02, -3.862899238032607e+01, 0.000000000000000e+00, 0.000000000000000e+00, 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