# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/9cbe5caf-7e98-4762-9659-7a8b5641e0fa/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 Ba2MnS3 / Pnma (62) / materials id 18445](https://mdr.nims.go.jp/datasets/5d35e46c-f8a9-4ce1-8364-eead5ac403c4) ## Fulltext elements: [S, Mn, Ba]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: [32.07, 54.94, 137.3]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: [1.077639023743761e+02, -1.212574517343897e-01, 3.938558269256043e+01, 7.496880343501564e+03, 1.899264441563217e+01, 3.534230542135695e+03, 0.000000000000000e+00, 8.289656622215403e+04, -2.007341327282823e+07, 5.159076284066985e+01, -5.180321088252020e+03, 0.000000000000000e+00, -7.974729444882312e+03, -2.206221629397423e+04, -1.194472669486352e+06, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 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