# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/4e0d7b79-a363-49fe-9e31-4af6efb8f7f2/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 Th(FeP3)4 / Im-3 (204) / materials id 9619](https://mdr.nims.go.jp/datasets/3ea8d1db-2be4-4507-b8a2-f920760a99a7) ## Fulltext elements: [P, Fe, Th]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: [30.97, 55.85, 232.0]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: [2.051299796975929e-01, 1.426785432412907e-01, 1.250529971054041e+00, -7.386943595158442e+02, 1.921713258345650e+01, 0.000000000000000e+00, 6.362919959930544e+01, 1.467260122138076e+02, -6.025039918070747e+03, 1.901024326067948e+01, 4.118310243101322e+02, 1.675757384525323e+05, -4.907628909391886e+02, 8.311444658861519e+03, 1.641742046230076e+05, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 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