# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/77eefdc3-7cbe-4a7b-ae89-be2c2f5a35d7/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 K3PS4 / Pnma (62) / materials id 17989](https://mdr.nims.go.jp/datasets/e2eb540c-25a5-4928-9892-a152f6886ba0) ## Fulltext elements: [P, S, K]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, 39.1]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: [0.000000000000000e+00, 1.323857448950317e-01, -3.277369822900154e+02, 7.165450649676239e+01, 4.811863556378336e+01, 5.134809980239567e+02, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.419965200650804e+01, 9.242819096928979e+04, 4.019609960543208e+03, 8.287602212835402e+03, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 3.251456038544909e+06, -6.938381936702923e+06, 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