# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/bdf15e3d-23e4-40dc-903a-f00fd7803af0/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 Ba(CdP)2 / P-3m1 (164) / materials id 8279](https://mdr.nims.go.jp/datasets/305e6a2c-de45-4361-ad28-c4328b042fc4) ## Fulltext elements: [P, Cd, Ba]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: [30.97, 112.4, 137.3]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: [2.656593461646206e+03, 8.899243075478037e-01, 3.266330737250448e+00, 6.232140049354901e+00, 8.633533679223736e+01, -3.481539796900929e+04, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 6.687465722906895e+02, 9.640667842882505e+04, 7.300424627923228e+03, 5.789979347754270e+05, 8.358275280648525e+04, 0.000000000000000e+00, 0.000000000000000e+00, -9.830509007176630e+03, 0.000000000000000e+00, 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