# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/7d68a2b4-ac42-442e-94c3-4d5a671a11cb/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 Pr2TeO2 / I4/mmm (139) / materials id 16032](https://mdr.nims.go.jp/datasets/d034f8c8-1738-4d8a-b239-fab46b2ebcfa) ## Fulltext elements: [O, Te, Pr]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, 140.9]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: [7.857333182480231e+00, 1.016492224820796e+03, 1.318567386099045e-01, 1.160308051146519e+04, 1.333968677284821e+00, 4.496813344395147e+02, 4.299816589580470e+04, 0.000000000000000e+00, -1.763994975670868e+02, 0.000000000000000e+00, 5.259741898488249e+05, 0.000000000000000e+00, 0.000000000000000e+00, 3.552985800672419e+01, 5.443321947394452e+04, 6.888102084339225e+04, 0.000000000000000e+00, 0.000000000000000e+00, 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