# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/ddebf3c0-e323-4437-9f0a-96003b1b0ce9/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 P4S3I2 / Pnma (62) / materials id 608106](https://mdr.nims.go.jp/datasets/e6430db4-61e6-4f70-9f01-5573bfd801e4) ## Fulltext elements: [P, S, I]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, 126.9]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: [-6.467853911782503e-01, 6.779225873089120e-01, -1.648665166351626e+00, 1.079030865681981e+02, -8.938660290064077e+01, -1.149910445695238e+04, 1.659016578752766e+02, -7.729896696309654e+02, 2.798113373880439e+01, -3.413265555965614e+02, 2.983530253647663e+03, 8.758155122943872e+04, -2.677968435304973e+06, 1.507701886357886e+03, 7.789222019529820e+06, 0.000000000000000e+00, 8.326471705486649e+06, 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