# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/3a4897bb-9dde-4325-b954-bacea41a9af3/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 BaCO3 / C2/m (12) / materials id 676020](https://mdr.nims.go.jp/datasets/ffd2ccdb-46e0-4faa-a7c8-939fb85d0c36) ## Fulltext elements: [Ba, C, 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: [137.3, 12.01, 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: [-5.506687328025973e+05, 5.046020241280127e+01, 8.396949521793566e-01, -4.131455742321927e+02, -1.147569147399205e-01, 5.527906520396794e-01, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 3.093688177177703e+06, 2.218139127642832e+05, 0.000000000000000e+00, 9.145979107747139e+02, 2.059503847836110e+03, -5.136390961786022e+01, 1.129976626409741e+03, 0.000000000000000e+00, -3.580247476590328e+04, 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