# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/98f3699a-d233-47b6-a33d-e009d2993c2a/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 BaHgS2 / Pmc2_1 (26) / materials id 28007](https://mdr.nims.go.jp/datasets/b8544af7-5b81-448c-8020-2e7bb5a5ab1b) ## Fulltext elements: [S, Ba, Hg]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, 137.3, 200.6]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: [-2.493630561193605e+02, 1.184351833739906e+02, 1.007039594862432e+00, -3.298900295709386e+05, 6.026776092189027e+03, -1.180460103071673e+03, 0.000000000000000e+00, 0.000000000000000e+00, 3.007222071280229e+06, -1.416431708158531e+06, -1.944440092803336e+05, 0.000000000000000e+00, 0.000000000000000e+00, 1.017913253583256e+03, 0.000000000000000e+00, -6.902812538172854e+06, 0.000000000000000e+00, 0.000000000000000e+00, 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