# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/a6dec79f-7a79-49d3-bbb1-6d7cbe9feb2e/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(HO)2 / P2_1/c (14) / materials id 626725](https://mdr.nims.go.jp/datasets/9ceda158-1952-4595-8c21-37c90d9583a6) ## Fulltext elements: [Ba, H, O]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: [137.3, 1.008, 16.0]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: [3.136486095427098e+04, 1.529505912377860e+01, 9.890871493135672e+00, -1.814515514199946e-01, -3.973753342854652e+00, -1.842465386773326e+01, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 7.092941910327976e+03, -1.191290045464343e+05, -2.433442566496051e+03, 7.219811025424330e+02, -2.770545077408399e+02, 1.791671213632395e+03, 1.965690572547684e+04, -1.061766280000850e+01, 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