# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/c7a3c0c1-e0c7-4ffb-b084-ab5b93acdac6/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 BaSe3 / P-42_1m (113) / materials id 7548](https://mdr.nims.go.jp/datasets/f9d52ec7-b2a1-4b72-99a5-f15fe9345a0c) ## Fulltext elements: [Se, 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: [78.96, 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: 3type_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: [1, 1] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]type_full: 1type_indices: [0, 1]n_coeffs: 8283coeffs: [-2.953541157282052e+00, -9.216088370766711e+02, -4.224103804192663e+05, -3.631878231234498e+03, -3.011139455110033e+06, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 3.032811578592017e+03, 1.809063861809086e+07, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 3.999171982788025e+03, -4.021349185750536e+05, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.900281910007319e+03, 1.180710709502994e+06, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 3.081410439703618e+03, 8.145897467835458e+05, -1.280096788310498e+08, 0.000000000000000e+00, 0.000000000000000e+00, -1.490279115862532e+03, 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