# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/2f362c9c-c5c2-4d55-a89e-6164cb2c4be4/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 Pb2SO5 / C2/m (12) / materials id 555153](https://mdr.nims.go.jp/datasets/823c88d7-bb62-4825-ac12-706783bdcf32) ## Fulltext elements: [Pb, S, O]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: [207.2, 32.07, 16.0]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: [6.884074012316913e+03, -3.826669134243508e+02, 3.690574781215904e+00, 4.332535484609647e+05, -8.226298358877622e-02, 1.204552131609788e+00, 0.000000000000000e+00, 0.000000000000000e+00, 6.771879788574532e+06, 0.000000000000000e+00, -1.847823618067618e+05, 0.000000000000000e+00, -4.622717326800957e+03, -3.273512981242525e+02, -3.281508688931504e+03, -1.156877630963714e+04, 0.000000000000000e+00, 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