# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/cecddda9-c724-4627-b8d9-4ac471ba858d/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 Na4IrO4 / I4/m (87) / materials id 28698](https://mdr.nims.go.jp/datasets/dea61b14-52f5-4887-96db-5b3d7a73f181) ## Fulltext elements: [O, Na, Ir]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, 22.99, 192.2]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: [1.970157136151772e+00, -6.133995525424082e-02, 4.635362831506221e-02, 2.047071065424067e+00, -4.069111729187763e+00, 0.000000000000000e+00, -1.348279283219923e+04, -1.326287830609212e+02, 1.985500449387168e+02, 9.966388217955089e+00, -4.622567466545330e+01, 1.477980954818511e+04, 6.186218717121195e+04, 6.767061215080349e+00, -2.223948546826832e+03, 0.000000000000000e+00, 1.689950687454797e+05, 2.243398259316990e+06, 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