# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/cc27f270-e934-4c57-810a-92bcfe561441/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 Nb2Pd3Se8 / Pbam (55) / materials id 504898](https://mdr.nims.go.jp/datasets/3b63bceb-a10c-4f4e-ba28-49da98c7711d) ## Fulltext elements: [Nb, Pd, Se]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: [92.91, 106.4, 78.96]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: [7.944153174748088e+02, 9.115708086008427e-02, 1.168818343297882e+00, -1.085703130003062e+02, 8.038946356689112e-01, -1.891578073079198e+00, 0.000000000000000e+00, 0.000000000000000e+00, 5.907066960180781e+05, 5.334766589604636e+03, 1.079034793103791e+03, 0.000000000000000e+00, 3.966206037985911e+03, 1.103012159969246e+03, -6.400215813131598e+01, -1.911204874948918e+04, 0.000000000000000e+00, 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