# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/c7c1e25a-98e6-4ec6-852e-f9f1bfd882eb/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 Rb2ZrO3 / Cmc2_1 (36) / materials id 756156](https://mdr.nims.go.jp/datasets/951aee75-f2bd-410a-8de4-fc9db1dddd7a) ## Fulltext elements: [Rb, Zr, 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: [85.47, 91.22, 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: [2.844711604760672e+00, 2.094391794189666e+03, 1.709130450219144e+00, 4.561484911100590e+01, 5.550733259129750e-02, 6.546210685895711e+00, 0.000000000000000e+00, 0.000000000000000e+00, -3.254793756629078e+06, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 5.927834792640871e+04, 4.840377183105656e+02, 1.943708117107014e+03, -5.110984070099370e+04, -6.039434321209422e+06, 2.580738714677101e+04, 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