# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/d7643069-353d-4139-9228-bb173402cdb1/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 BaSe2O5 / P2_1/c (14) / materials id 28536](https://mdr.nims.go.jp/datasets/0f8057b5-b7bc-4dcd-817e-bfda4b900903) ## Fulltext elements: [O, 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: [16.0, 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: 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: [4.728930662340887e+00, -2.716022715422013e-02, 1.415387443810083e+00, 4.772133604117257e+01, 4.903724245828760e+02, 8.302509664687464e+05, 3.486686716903114e+03, -9.632396501034019e+01, -8.186342703112276e+03, 9.053915448197561e+00, -1.383791196473032e+03, -3.838291340137668e+03, 5.411034727096235e+04, -5.107502663941177e+03, 5.201955539094072e+06, 0.000000000000000e+00, 1.929786388579798e+06, 0.000000000000000e+00, 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