# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/23521fed-5a7e-412a-8a03-e08884cd8730/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 CaHgO2 / R-3m (166) / materials id 7041](https://mdr.nims.go.jp/datasets/595ef229-f465-474b-9d66-d100f4aeb96c) ## Fulltext elements: [O, Ca, 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: [16.0, 40.08, 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: [1.116050351393334e+00, 5.559564894527852e-02, 1.170632538676052e-01, 7.519885498001589e+01, 2.325239653993232e+02, 2.118234096408479e+01, 5.407005046376213e+03, 4.651101416754507e+02, 5.375063059995234e+02, 1.431478914862502e+01, -6.929254011235680e+01, 3.865573047113230e+03, 3.446733681630456e+04, 1.818530489141689e+01, 3.543319506904426e+03, 8.648995295552313e+03, 0.000000000000000e+00, 0.000000000000000e+00, 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