# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/b5c7cc9b-10b9-4efa-96ab-fda7fe89b5c2/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 Yb2LiCl5 / C2/c (15) / materials id 23421](https://mdr.nims.go.jp/datasets/4440ed3e-778c-45ea-9b2d-90d3d6bf3de8) ## Fulltext elements: [Li, Cl, Yb]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: [6.941, 35.45, 173.0]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: [0.000000000000000e+00, -1.491165370777261e-01, 4.265066183818794e+02, 9.192741471801565e+01, 9.080914457056013e+00, 1.445235448842048e+04, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, -1.561144640666779e+02, -9.186432997253761e+04, 1.679541152858561e+05, -6.550236036577636e+03, 0.000000000000000e+00, -1.862092021123487e+06, 0.000000000000000e+00, 6.157922087533830e+06, 2.694063118904157e+05, 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