# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/b12441c4-d9a0-48b5-8752-684dcb096a9c/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 Pr6IrCl11 / C2/m (12) / materials id 975605](https://mdr.nims.go.jp/datasets/4c1674ac-f9e5-4d3c-a6ac-5538e9f2e9a0) ## Fulltext elements: [Pr, Ir, Cl]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: [140.9, 192.2, 35.45]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: [3.471293838031281e+03, 2.936319059803408e+00, 9.626268011374734e+00, 0.000000000000000e+00, -6.820440632197996e+02, 2.248058978803727e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 2.204698436132128e+04, -6.219545388787632e+04, 0.000000000000000e+00, 0.000000000000000e+00, 4.085107179359545e+04, 0.000000000000000e+00, 7.345806327995476e+05, 0.000000000000000e+00, 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