# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/d9b080d2-c828-40e1-9cb1-5d7b1719c073/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 Si(Cu4S3)2 / Pmn2_1 (31) / materials id 13872](https://mdr.nims.go.jp/datasets/8da61cb7-0348-42b3-96e9-5c43bf1767a8) ## Fulltext elements: [Si, S, Cu]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: [28.09, 32.07, 63.55]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, 2.513246909858022e-01, -4.038602118312805e+01, 4.409916941952737e+02, -2.259823169419038e-01, 6.413173148511357e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 5.252301464530154e+01, -1.028122356151963e+05, 1.748708265075717e+05, -1.413683854638685e+02, -9.657054395600820e+06, -2.009269032482374e+04, -3.739064215261064e+05, -6.558519941129981e+06, 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