# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/800547dc-55a2-4fd3-ab90-3b77b85230f8/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 / Cmcm (63) / materials id 4406](https://mdr.nims.go.jp/datasets/f12a00fb-4616-4ce0-a4fa-91e94436662b) ## 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: [9.997400568420590e-01, -3.925568802474134e-02, -3.569833604338980e-01, -6.709585928070047e+02, 4.855060486640575e+00, 2.730799292049767e+03, 3.569232036063053e+02, 3.323105702956988e+01, 1.867699759047058e+03, 7.353197031909336e-01, 2.100691938863209e+02, -9.385025703862181e+04, 3.924054704839961e+02, 7.492962282481264e+00, 5.052203992092462e+04, -2.423757981698615e+06, 0.000000000000000e+00, 0.000000000000000e+00, 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