# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/743cd4f5-cbce-40bc-bc65-6631e54b1eba/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 Ca6HfO8 / Fm-3m (225) / materials id 755421](https://mdr.nims.go.jp/datasets/f4f8a188-a6e6-41f8-8799-c367bcd1f25e) ## Fulltext elements: [Ca, Hf, 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: [40.08, 178.5, 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: [4.657704237393603e+01, 1.832048149401191e+01, 2.618088413722586e-01, 0.000000000000000e+00, 3.220364666038022e-02, 9.404150611076546e-01, 0.000000000000000e+00, 0.000000000000000e+00, -5.868736262816720e+02, 0.000000000000000e+00, 8.910120759501133e+03, 0.000000000000000e+00, -2.944541242004393e+00, 1.021475180829209e+02, -9.092306986497796e+00, 1.038858112852136e-01, 0.000000000000000e+00, 0.000000000000000e+00, 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