# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/4e304484-d828-4fb3-ae62-68f96d278dfa/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 626973](https://mdr.nims.go.jp/datasets/bba907c4-2b1a-4c7c-b766-d679e25d26dd) ## 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: [3.599888647793813e+04, 2.127205065845310e+01, 1.634481737434485e+01, 2.057844010896902e-01, -3.733085170166667e+00, -5.311481606281459e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, -1.355272072859494e+04, -7.779508057796834e+04, -2.836044205431851e+03, 6.292730957615462e+02, 5.451054073167544e+03, -4.217794235135642e+02, -8.647198875402269e+04, -1.578839485597207e+01, 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