# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/f7c38cf2-4c6b-4375-995b-684138f3fb7e/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 Cs2Pt3S4 / Fmmm (69) / materials id 13992](https://mdr.nims.go.jp/datasets/e046cc7d-8b65-409c-8ad3-e937fb3d70db) ## Fulltext elements: [S, Cs, Pt]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: [32.07, 132.9, 195.1]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: [1.775585653210248e+00, 3.446231679408656e+02, 1.142293552345379e-01, -8.839181664628413e+03, 8.038764257779874e+01, -7.972474111491604e+00, 1.083444426381453e+04, 0.000000000000000e+00, 8.187761015765985e+02, 0.000000000000000e+00, -1.923592289490205e+04, 0.000000000000000e+00, 0.000000000000000e+00, 5.861095042076134e+01, -8.750296009344864e+04, 6.647704655901481e+03, 0.000000000000000e+00, 0.000000000000000e+00, 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