# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/3e1aea89-fbe2-48e1-b002-197fc530bff2/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 NdTaO4 / P2/c (13) / materials id 3203](https://mdr.nims.go.jp/datasets/9f678aa1-dbaf-44a4-a55d-8d3fb7b4216c) ## Fulltext elements: [O, Nd, Ta]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, 144.2, 180.9]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: [1.080505251582537e+01, 4.001744237291562e-01, 5.752072140676823e-01, 4.220764830335116e+03, -1.775536805084513e+03, 5.126531424202872e+01, -6.207025055792364e+03, 2.054509003867455e+04, 2.107801260276676e+03, 3.872830812535163e+02, -1.066713684497581e+03, -9.884422795400748e+06, -6.285480750862587e+05, 5.607345082581215e+01, 2.052999059394998e+05, 3.292776388031955e+04, 0.000000000000000e+00, 0.000000000000000e+00, 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