# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/540db153-f87a-4b52-afb3-9703dee8f0d4/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 Nb3ICl6 / Pa-3 (205) / materials id 28585](https://mdr.nims.go.jp/datasets/fc5c80de-13cb-4449-8ae4-a609c00c5ab9) ## Fulltext elements: [Cl, Nb, 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: [35.45, 92.91, 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: [5.842270870103532e+01, 1.799999331096792e+00, -6.036652337832289e+02, 8.637155656644392e+00, -4.368536568183093e+01, 0.000000000000000e+00, 0.000000000000000e+00, -1.487243508929611e+05, 0.000000000000000e+00, 6.477871204152532e+02, 5.548595027420719e+05, 2.758424849488528e+03, 5.469962466623345e+04, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 2.096372209754146e+04, 7.152885040183600e+03, 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