# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/15fa917e-53fa-4812-ba03-511aa8faf8a0/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 Na2PdS2 / Cmc2_1 (36) / materials id 10223](https://mdr.nims.go.jp/datasets/6069c57c-1ead-4639-9cb9-5a4cc656bbf2) ## Fulltext elements: [Na, S, 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: [22.99, 32.07, 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: [3.024387237249437e+02, 7.736508447544995e+00, -9.939880547710015e-01, -4.773789495443549e-01, 1.967972176838538e-01, 7.628871270267929e+02, 0.000000000000000e+00, 1.905636365684891e+06, 0.000000000000000e+00, 1.063382734379015e+04, 1.236609227752021e+05, 1.097487627393366e+05, -4.772344895349592e+03, -3.403769926396937e+05, -5.689022230952556e+03, 0.000000000000000e+00, 2.783551355748755e+06, 2.878636733716214e+03, 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