# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/15bba443-d727-4321-a1df-2ed6267d3a30/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 BaH4O3 / Pmc2_1 (26) / materials id 23904](https://mdr.nims.go.jp/datasets/69995984-ede1-4206-94a8-417444f07ff1) ## Fulltext elements: [H, O, 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: [1.008, 16.0, 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: [-3.913244466775152e-01, -1.790951002907279e+00, -5.596550249179498e+00, 2.609339601940634e+00, 2.414548954087453e+00, 1.249661732636531e+04, 1.886484931663576e+01, -1.279132802358128e+01, 9.576113877909331e+03, -7.944795628567126e+00, 2.776942006816665e+03, -1.291212459937368e+02, -9.024389077906850e+02, 4.645033653371594e+05, -1.994790810397262e+05, 0.000000000000000e+00, -3.199612500311271e+03, 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