# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/9da6e038-bd2b-4c49-bd37-c42555a617b1/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 Ca4Ta2O9 / Pbcn (60) / materials id 769301](https://mdr.nims.go.jp/datasets/8890b4c4-f44e-435c-b6d7-e0e1c4491e55) ## Fulltext elements: [Ca, Ta, 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, 180.9, 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: [-1.098341310728951e+02, 1.769622586132341e+02, 6.511049026017900e-01, 1.161070147700894e+01, -1.100774607191953e-01, 1.363928413935681e+01, 1.012059597403247e+07, 0.000000000000000e+00, 1.418649230499564e+05, 0.000000000000000e+00, -4.449340967321120e+05, -2.039866854016249e+07, -1.083331021779946e+05, -2.983701152378946e+02, -9.863823534830155e+02, -5.203980456956033e+03, 5.145201921235384e+05, 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