# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/9bf0372c-bfe4-4412-82f0-12e0c5a8147c/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 Nb3Sb2Te5 / I-43m (217) / materials id 569571](https://mdr.nims.go.jp/datasets/11dc1b25-41b7-4da5-876b-dd3881d6a284) ## Fulltext elements: [Nb, Sb, Te]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: [92.91, 121.8, 127.6]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: [-1.417473593175053e+00, 3.496163452162127e+00, 1.147513065552977e+01, 1.078867344283659e+04, 6.949881132755094e+00, 6.179599749371708e+02, 2.796540136314582e+04, -4.099302896796000e+04, 5.797470692264740e+04, -1.517698797078830e+03, -1.327171820328237e+03, 0.000000000000000e+00, -5.359923572367687e+04, 4.868812248426169e+03, 1.765487277827903e+04, 9.688091853532346e+05, 0.000000000000000e+00, 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