# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/2ff165fb-5da3-400a-a484-ab1cb9eb3aa5/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 LuTa3O9 / P2_1/m (11) / materials id 756704](https://mdr.nims.go.jp/datasets/1950e237-dde9-4795-9b6a-bca565e5b12f) ## Fulltext elements: [Lu, Ta, O]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: [175.0, 180.9, 16.0]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: [1.232172826493252e+04, 1.047107474613509e+02, -5.529055850682181e-01, 3.011617059874353e+01, 6.788865595622534e-01, 4.381958676516471e+00, 0.000000000000000e+00, 0.000000000000000e+00, 6.286343460673945e+06, 0.000000000000000e+00, -1.219983336095843e+05, 0.000000000000000e+00, -2.765438897639234e+04, 3.844218642388908e+01, -5.735971127314808e+02, 9.391525250545952e+02, 0.000000000000000e+00, 9.243424673221685e+03, 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