# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/325f6d0c-4d33-49b7-a283-06f349d41978/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 Th2P2O9 / Cmce (64) / materials id 556017](https://mdr.nims.go.jp/datasets/43712ce0-3dc6-478d-b429-2900638f35b6) ## Fulltext elements: [Th, P, 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: [232.0, 30.97, 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: [-1.201287448975170e+05, 8.082370295568171e+01, 2.370463569648912e+00, 5.154298477532629e+04, -2.060883929345580e-01, 3.604416136826881e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, -5.186213315661495e+06, -7.055887735064811e+04, 0.000000000000000e+00, -6.501753147379713e+03, 5.479823696566639e+02, 4.895926392931301e+02, -8.921069304417209e+03, 0.000000000000000e+00, 1.940647007791899e+07, 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