# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/5094e772-d5af-46a7-8551-2d22ffc311bf/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 Lu2PdO4 / Cmce (64) / materials id 17662](https://mdr.nims.go.jp/datasets/c366a66a-3af1-489f-a4a1-7f9f58a48646) ## Fulltext elements: [O, Pd, Lu]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, 106.4, 175.0]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: [2.643838037764857e+00, 1.612935054555218e-02, 6.089749469529498e-01, -1.227124608723097e+04, 2.536561631410406e+00, 5.497154316386548e+01, 2.805548410945459e+03, -1.451117268725938e+02, 1.099735459809912e+03, 1.169967925891924e+01, -4.417594535650856e+00, -4.850261187314422e+05, -8.285342267370072e+03, 3.270624412564628e+01, 2.186389445481721e+03, 6.466701921320699e+02, 0.000000000000000e+00, 0.000000000000000e+00, 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