# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/752ec0c9-f8b1-48f6-935c-8fc33b3ff6f8/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 LuIO / P4/nmm (129) / materials id 973585](https://mdr.nims.go.jp/datasets/94310553-c9ef-47f5-aeb6-f475b1de9e09) ## Fulltext elements: [Lu, I, 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, 126.9, 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: [7.202219840186095e+01, 4.466037935867280e+00, 7.781204523539718e-02, 3.736407652110579e+03, 6.943145508961225e+00, 5.075535021432628e+00, 0.000000000000000e+00, 0.000000000000000e+00, 3.233794015062152e+03, -7.231317725369122e+04, -2.974371836402011e+02, 0.000000000000000e+00, 0.000000000000000e+00, 4.310145847489241e+00, 7.460190764627323e+03, 4.715570725726983e+01, 0.000000000000000e+00, 0.000000000000000e+00, 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