# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/2edf2651-e327-4e6c-a154-bc9524e72ed4/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 Ba3Te2O9 / P6_3/mmc (194) / materials id 17009](https://mdr.nims.go.jp/datasets/4214e86b-f0d6-498c-a749-b8bf97f19355) ## Fulltext elements: [O, Te, 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: [16.0, 127.6, 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: [5.577167209942510e+00, 2.342247769026587e-02, 4.394929643285895e+00, 1.648353878957235e+01, -8.605735142948965e+02, 3.601662051746206e+03, 4.382864930807207e+03, 8.082005968938607e+02, 2.545468412962801e+04, 2.307261578769078e+01, -6.254734919869293e+03, -8.973615074682095e+02, -4.157243606053716e+04, -1.662868551530638e+04, 0.000000000000000e+00, 0.000000000000000e+00, 2.444356410038301e+04, 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