# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/cc1af9f3-aaf0-4b5a-b8a7-2d13d0552b0c/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 Hg3(BO3)2 / R-3c (167) / materials id 4710](https://mdr.nims.go.jp/datasets/e1341473-abe9-42cb-9a09-519c63ef9916) ## Fulltext elements: [B, O, 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: [10.81, 16.0, 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: [1.006444810211173e+00, -1.659359517460119e-02, 6.200522798841646e+00, 1.107324155928639e+00, 2.768845497845268e-01, 8.859015900669818e+02, 9.876130423525927e+03, 2.362542830226382e+01, -1.385667004811264e+04, 4.190499811847269e-01, 1.565350694603817e+02, 1.603594455882420e+01, -1.831671537986057e+00, -2.819619849798947e+04, -1.543669453922454e+03, 0.000000000000000e+00, 1.323658783626350e+02, 7.191622635095614e+02, 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