# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/ba15ccd1-f751-491f-b96c-ed9d03bd3f46/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 CaSO4 / P2_1/c (14) / materials id 12372](https://mdr.nims.go.jp/datasets/1318b69a-fee4-47ba-9181-847445c609b6) ## Fulltext elements: [O, S, Ca]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, 32.07, 40.08]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: [7.888534587361656e-01, -3.642593199221575e-02, 1.997392348864307e-01, 9.256171062505464e+03, 1.058969325464014e+01, 1.202234428239872e+04, 3.574780730874637e+02, 3.152986988038668e+01, -3.380142410275557e+02, 5.415736981307759e-01, -1.101550686733793e+01, 2.822906466574618e+05, -1.553747815273998e+02, 5.063611636746560e+01, 1.422041748147206e+04, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 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