# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/a619a3fa-0ac9-45c0-9dac-30df3cd53a66/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 Na2ZrF6 / P2_1/c (14) / materials id 27307](https://mdr.nims.go.jp/datasets/a46d1118-7398-4440-b0d4-f74ba5c18fa7) ## Fulltext elements: [F, Na, Zr]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, 22.99, 91.22]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: [5.577487976637121e+00, 6.671069719535214e-01, 9.977449621687126e-01, 3.003755767232572e+02, 8.800650905634714e+02, 4.892892234093391e+01, -3.649999483068037e+03, 5.043602847451252e+03, 1.565207964698221e+03, 1.973861637133643e+02, -4.238961791968374e+02, 1.754551548164975e+05, 6.504735997225574e+05, 3.673096004041273e+01, 1.157027585447971e+05, 6.351314950142341e+05, 0.000000000000000e+00, 0.000000000000000e+00, 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