# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/a2f804ca-0592-4982-8cbb-ad07b6fa3278/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 Hg2ClO / C2/c (15) / materials id 23395](https://mdr.nims.go.jp/datasets/7f0bb5ff-2d1b-4aab-a812-8f2d935dbb18) ## Fulltext elements: [O, Cl, 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, 35.45, 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: [5.059725158629269e+01, 4.874633036300851e+01, 2.614798414599790e-01, -1.291297780849155e+02, 1.658690597641417e+00, 9.221959611127840e+00, -4.043072961868068e+06, 0.000000000000000e+00, -5.079839813684939e+03, -2.201596345350456e+07, 1.576129842098341e+05, 0.000000000000000e+00, 2.346235197690566e+05, -3.043773958907596e+01, 3.843784820396153e+03, -1.785590037876117e+03, 0.000000000000000e+00, 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