# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/a5078c3d-fd69-41f9-8d06-d04a71328039/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 SmCuSe2 / P2_1/c (14) / materials id 11793](https://mdr.nims.go.jp/datasets/7c5f6ec8-b5f4-4700-be87-58cb7b530d5e) ## Fulltext elements: [Cu, Se, Sm]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: [63.55, 78.96, 150.4]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: [1.181092530656658e-01, 8.709226141665825e-02, -6.498814533905310e+00, 1.750157376296268e+02, 4.358532342211817e+01, 9.839491455571913e+03, 9.431731580718218e+02, 2.625374677644390e+02, -3.084210323733457e+04, -5.323650203894089e+01, -3.407344727319152e+04, 4.673306377725292e+04, 1.083043348306566e+04, -6.365315823027913e+06, -3.552090236117399e+05, 0.000000000000000e+00, 0.000000000000000e+00, 1.489135180937609e+06, 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