# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/c20a2224-5b73-4da4-b728-2fb307cd8371/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 Cd4Sb2I3 / Pa-3 (205) / materials id 29044](https://mdr.nims.go.jp/datasets/a5141319-4a8d-41b0-8d41-7d3c4479cee6) ## Fulltext elements: [Cd, Sb, 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: [112.4, 121.8, 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: [1.111839545161480e+04, 6.197357936578867e+00, 7.265690551618093e+00, 4.110487051395696e+00, -7.203240456459334e+03, 5.703897601604166e+03, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 3.294570150666535e+03, 1.116098408867390e+05, 2.249529191731113e+04, 0.000000000000000e+00, -8.123345035367487e+03, 0.000000000000000e+00, 0.000000000000000e+00, 5.841252497529569e+03, 0.000000000000000e+00, 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