# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/7ac2cf24-1961-4e7f-a523-e88c9a4a2cd8/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 Ca2HfO4 / Pbam (55) / materials id 752413](https://mdr.nims.go.jp/datasets/aed90476-1a90-4222-8b05-0a81da7db5e6) ## 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: [3.306325950055147e+01, 7.058887061863248e+01, -4.433543737004522e-02, -1.913312946137797e+02, 3.386428226768291e-02, 5.236252884785874e+00, -3.239421336990295e+05, 0.000000000000000e+00, -8.864884084089725e+03, 0.000000000000000e+00, 5.929285114089969e+04, 0.000000000000000e+00, 7.322103611994958e+04, 1.247096848041754e+02, -9.715568300947785e+01, 2.344431450499297e+03, 0.000000000000000e+00, 8.708895078412922e+04, 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