# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/cbe48713-93cc-495c-b27e-27b80c5e64b8/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 Ba2Sc2O5 / Pnma (62) / materials id 770936](https://mdr.nims.go.jp/datasets/5ef7c7f9-715b-4ec1-b7c0-2b8e3fd12c49) ## Fulltext elements: [Ba, Sc, 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, 44.96, 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: [8.636000480030395e+02, 7.766411167080798e+02, -9.289818710136151e+00, 1.183427289708593e+03, -7.412819375285253e-02, 6.322135972758658e+01, 0.000000000000000e+00, 0.000000000000000e+00, 4.646575081727613e+06, 0.000000000000000e+00, -2.288965956363028e+06, 0.000000000000000e+00, -6.132023904556670e+04, -3.934948805712751e+03, 8.412295773364151e+01, 1.219618790068656e+05, 0.000000000000000e+00, 2.193212330036666e+05, 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