# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/3941459f-02ea-4200-9a2d-3d42d312a162/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 Ca(AuO2)2 / I4_1/a (88) / materials id 2898](https://mdr.nims.go.jp/datasets/79ff5605-9229-4fc1-97ea-efebc867da75) ## Fulltext elements: [O, Ca, Au]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, 40.08, 197.0]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: [2.467034075824107e+00, 1.499793983588096e-01, 1.737733025585117e-01, -1.474336271393140e+03, -1.286838734893817e+02, -3.927143515922351e+00, -9.994275865967704e+02, -1.740207174224472e+02, 3.320710890631746e+02, 7.713299121368428e+01, -1.754201471855772e+02, 0.000000000000000e+00, 9.000240964386000e+04, 1.032534511692513e+01, -1.944129420102275e+04, -4.325748955206487e+03, 0.000000000000000e+00, 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