# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/3609c1e5-5a0e-46a6-8a3a-f6b5669e2e13/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 P2PdO6 / Pmna (53) / materials id 29274](https://mdr.nims.go.jp/datasets/f50d4443-b718-4663-a755-be6335e8fefd) ## Fulltext elements: [O, P, 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: [16.0, 30.97, 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: [3.336894169813216e+00, -5.710168201178004e-02, -1.980377696983515e-01, -3.793235314955951e+00, -2.600155768234498e+01, -5.412013779223640e+05, 1.643438013673040e+03, -6.195167072029093e+01, -1.754704429219930e+03, 2.983945508590172e+00, -5.577530770176819e+01, 2.479561920311152e+02, 2.663683578504953e+03, 3.262432616507463e+01, 2.534729794591191e+03, 0.000000000000000e+00, 5.633040152006460e+04, -5.343888509432463e+05, 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