# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/f55e25bb-1388-4729-aa46-1e4f2c665e36/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 HfZrO4 / P2_1/c (14) / materials id 754134](https://mdr.nims.go.jp/datasets/2e4c75f9-8e6e-4dc3-9656-94683d499cad) ## Fulltext elements: [Hf, 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: [178.5, 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: [-4.119898213830345e+03, 1.697362831096579e+02, -2.471156905637431e-01, -2.771873363318225e+03, -3.552852826570760e-02, 2.142359694420616e+00, 0.000000000000000e+00, 0.000000000000000e+00, 3.595472586605460e+06, 0.000000000000000e+00, 1.058343472207817e+05, 0.000000000000000e+00, 1.697798707207962e+05, 2.260057853763970e+01, -1.557366748107957e+02, 1.402804862977689e+03, 0.000000000000000e+00, 4.172230743117807e+06, 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