# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/b253e398-6919-4dbe-9d68-459373f6882f/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 Th(PS3)2 / P4_2/m (84) / materials id 14249](https://mdr.nims.go.jp/datasets/f0e35a2c-44a1-437d-8a03-3aba5c4d7aae) ## Fulltext elements: [P, S, Th]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: [30.97, 32.07, 232.0]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: [4.414820548973377e-01, 2.439892698574513e-01, 1.013456388415566e+02, 1.721630883308938e+02, 2.568290850404346e+00, 0.000000000000000e+00, 6.604526665960076e+01, 1.128382477954738e+02, 2.982346033355960e+05, 2.622122082460036e+01, 1.681966709293470e+04, 6.068059638994159e+04, -1.664225363396775e+03, 0.000000000000000e+00, 3.071189261939191e+05, 0.000000000000000e+00, 0.000000000000000e+00, 4.677345951391582e+06, 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