# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/df27a777-f33a-4c27-866c-49d6cf8918a7/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 Ba2HgS3 / Pnma (62) / materials id 18008](https://mdr.nims.go.jp/datasets/fbc00645-a062-4acb-b73b-d8ce017dd724) ## 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: [-9.407034468971958e+01, 2.913342821399418e+01, 1.341194738640782e+00, 2.788437588773869e+05, -3.690757597381180e+02, -2.870210044952400e+05, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 6.040373903667376e+05, -3.769433259111073e+04, 0.000000000000000e+00, 0.000000000000000e+00, 2.075572475421468e+03, 6.702668546471784e+05, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 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