# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/b9ae1a2d-e472-476c-ad67-bb4d7dc4d905/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 Er(ClO4)3 / P6_3/m (176) / materials id 29888](https://mdr.nims.go.jp/datasets/40839fe9-ed95-474d-b995-e5beb151460d) ## Fulltext elements: [O, Cl, Er]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: [16.0, 35.45, 167.3]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: [5.285043213248436e-01, -1.295018449371978e-02, -1.422660387066507e-01, 8.919489466998753e+03, 1.234036623664781e+02, 0.000000000000000e+00, 2.695770335153445e+02, 1.004915402452754e+01, 7.227919478517483e+02, 3.094691770478594e-01, -1.276828683583400e+00, -9.014776315530920e+05, 1.883547323384245e+04, 7.665619361630246e+01, 1.235959488226182e+06, 0.000000000000000e+00, 0.000000000000000e+00, 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