# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/a5c000ba-18b4-4dc7-a9cc-426b8e370354/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 ScTlS2 / P6_3/mmc (194) / materials id 13312](https://mdr.nims.go.jp/datasets/e21a6714-a003-4602-95ff-5dfebc3ce32a) ## Fulltext elements: [S, Sc, Tl]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, 44.96, 204.4]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: [1.259484388922437e+02, 3.149728364047243e-01, 2.714708659472985e+00, 1.150939246283934e+02, 1.149593102212522e+04, 2.235106415346395e+02, 0.000000000000000e+00, 9.819518660490382e+04, 0.000000000000000e+00, -2.740253813353207e+01, -6.579749175396093e+01, 2.414897136803065e+06, 0.000000000000000e+00, 5.653374197592065e+04, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 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