# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/402218ca-0303-4dfe-80fd-28d1953f1503/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 Hg3TeCl4 / Pbca (61) / materials id 29102](https://mdr.nims.go.jp/datasets/23152c94-42ac-4c8a-be28-a9e08d76f88e) ## Fulltext elements: [Cl, Te, 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: [35.45, 127.6, 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: [-1.673768691757420e+01, -1.529713966235672e+03, 8.123115363470128e-01, -3.994630792190181e+04, 4.315389111563794e+00, -8.323860329206763e+02, 0.000000000000000e+00, 0.000000000000000e+00, 1.400151982806394e+06, 0.000000000000000e+00, 3.467545124407209e+06, 0.000000000000000e+00, 0.000000000000000e+00, -1.418549014567213e+02, 1.002129852484211e+04, -1.747391929712809e+06, 0.000000000000000e+00, 0.000000000000000e+00, 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