# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/7742bed0-fcb4-4a1e-92e8-44c396dbf899/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 ScCuO2 / P6_3/mmc (194) / materials id 3642](https://mdr.nims.go.jp/datasets/9b87eeeb-2338-449b-bcea-aeaf98c5cfa0) ## Fulltext elements: [O, Sc, Cu]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, 44.96, 63.55]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: [9.060179686284621e-01, 3.669468754412986e-02, 5.290029974376628e-02, 2.578347399306837e+01, 8.614591027211793e+01, 1.426350414335626e+01, 1.031510640092991e+03, 5.924839391257981e+01, 1.962342053672304e+01, 4.405327550937018e+00, -1.461551862998610e+01, -4.792382483169921e+01, 8.176242037876873e+03, 5.422501564963237e+00, 3.828948245069114e+02, 4.625863322377752e+02, -1.109999101364093e+06, 0.000000000000000e+00, 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