# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/f100565f-278e-4df6-bbc4-72039ea63595/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 Ba2Bi2O5 / P2_1/c (14) / materials id 28670](https://mdr.nims.go.jp/datasets/142c0e53-0fad-4cde-ab58-a42d33d5265a) ## Fulltext elements: [O, Ba, Bi]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, 137.3, 209.0]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: [9.323970221872033e+00, -1.432583460942303e+00, 7.034551102881140e-01, 3.479771353610735e+02, -2.478172169965994e+01, -3.319555540077598e+02, 6.779780555647251e+05, 4.334491009095039e+03, 1.585790931161249e+03, -7.656218846286986e+03, -9.895192677115401e+03, 2.180942276105774e+07, 4.635576120079069e+05, -5.164713316628915e+00, 3.902206594873409e+05, 5.212183407933158e+05, 0.000000000000000e+00, 0.000000000000000e+00, 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