# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/d0386110-26be-4c58-acbe-6b9a7a42b6e9/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 TlPt2S3 / P-3m1 (164) / materials id 9272](https://mdr.nims.go.jp/datasets/62ad1ecc-2477-4453-8685-7545aac7ee82) ## Fulltext elements: [S, Pt, Tl]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, 195.1, 204.4]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: [-9.194987086402895e+00, 8.867365508550615e-02, -1.111019142214863e+00, -2.851644478421859e+03, 7.518641617540287e+00, 3.241659110757535e+05, -1.233011696941020e+06, -6.113000754497708e+02, -1.078954787865439e+06, 1.787767825201123e+02, -1.009247935818545e+03, -8.216068951249264e+04, -2.071728722065092e+04, 9.370953806294313e+05, -4.720435517203534e+05, 0.000000000000000e+00, 0.000000000000000e+00, 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