# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/553f6c32-e588-4c93-8710-176aea2db595/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 TiNb3O6 / R-3 (148) / materials id 29699](https://mdr.nims.go.jp/datasets/8a61a0f1-6165-4cac-8478-9d2715d9d352) ## Fulltext elements: [O, Ti, Nb]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: [16.0, 47.88, 92.91]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: [3.668119528050341e+00, 7.193842314951982e-03, 2.009538200703172e-01, 0.000000000000000e+00, 1.062640406064099e+01, 5.004328072788911e+00, 6.525584927133049e+01, 3.024083875826662e+01, -1.702192683267903e+02, 1.167462183821876e+01, 1.885534648735618e+02, 0.000000000000000e+00, 8.867973413793223e+03, 3.370048604529272e+01, 2.055850010763747e+04, -3.773944116116334e+02, 0.000000000000000e+00, 0.000000000000000e+00, 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