# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/7b1af0c3-e010-46a4-bbb0-6d8d3b7139cb/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 Ca4PdO6 / R-3c (167) / materials id 10299](https://mdr.nims.go.jp/datasets/125e6dd9-6379-4c92-b624-232bac497ec4) ## Fulltext elements: [O, Ca, 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, 40.08, 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: [1.710631413523464e+00, 4.220744844438945e-01, 5.139442464556230e-02, 2.037810265892824e+02, 7.580679801428655e+00, 0.000000000000000e+00, 1.796496071576299e+03, 2.655511541149531e+03, 2.653288569001074e+02, 7.226069878716169e+01, -4.347448582478180e+01, 2.734467549243050e+04, 9.540144767305395e+02, 3.194054165411862e+00, -1.626537598611557e+02, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 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