# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/9b7b1d1a-0724-4306-861f-dd05be8b0065/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 Y2HgO4 / C2/m (12) / materials id 756103](https://mdr.nims.go.jp/datasets/2b08d4a9-c64d-49ac-890f-97c345b88d7e) ## Fulltext elements: [Y, Hg, O]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: [88.91, 200.6, 16.0]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: [1.121939604556779e+03, 4.893017923952150e+01, 1.241520942075730e+00, 3.390170899011829e+00, 2.089548295691540e-01, 8.230804603040339e+00, 0.000000000000000e+00, 0.000000000000000e+00, 2.765157401922399e+05, 0.000000000000000e+00, 2.735615327185849e+04, 0.000000000000000e+00, -3.382651281085448e+04, 1.354870121818893e+02, -5.670769054022610e+02, 4.839973069184529e+03, -3.901896347722227e+05, 2.248177354942954e+03, 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