# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/2593dae9-0f0f-4793-b928-30596dc0b5a3/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 MgPdF6 / R-3 (148) / materials id 7921](https://mdr.nims.go.jp/datasets/8d544717-d804-47bc-ade6-ad50aaeae12e) ## Fulltext elements: [F, Mg, Pd]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: [19.0, 24.31, 106.4]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: [1.169441042550745e+00, 1.500807416069191e-02, 1.471807098100928e-01, 0.000000000000000e+00, -1.679532882495525e+03, 0.000000000000000e+00, 3.683373883353269e+03, -8.975635124819786e+02, 1.794198094745202e+02, 4.938921779425224e+00, 1.912158671294321e+01, 0.000000000000000e+00, 9.734997746335069e+04, 2.885169774205885e+00, -1.299861971813011e+05, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 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