# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/72efb6b5-e517-461d-baea-ffbda6f765ca/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(AuO2)2 / I4_1/a (88) / materials id 9297](https://mdr.nims.go.jp/datasets/434f65ff-673e-41b2-ada0-9382f08bc514) ## Fulltext elements: [O, Ba, Au]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, 197.0]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: [1.082000356926403e+01, 1.133394092653186e+00, 1.721342626311120e-01, 3.126421188118762e+03, -1.551468258200644e+03, -4.990352675427585e+01, -6.322129803966274e+02, 1.741759226014994e+04, 2.234411617149762e+02, 1.958241350916493e+03, 2.755776145955632e+02, 0.000000000000000e+00, 0.000000000000000e+00, 9.570764284853771e+00, -9.229073839862284e+05, -1.768472631409450e+04, 0.000000000000000e+00, 0.000000000000000e+00, 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