# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/7826fae5-b3e6-44ac-8a10-5267d2db55f8/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 Pb(IO3)2 / Pbcn (60) / materials id 28857](https://mdr.nims.go.jp/datasets/32edd8ad-b77c-4a6c-b16b-3685ec6c53f8) ## Fulltext elements: [O, I, Pb]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, 126.9, 207.2]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: [2.654766257282957e+01, -2.319963703766571e-01, -2.224259436333119e+00, 6.348175697311313e+04, 1.946824617592078e+04, 1.498332918872386e+05, -1.071117513137688e+05, 5.498266994887544e+03, 1.243188050999804e+04, 1.981861154999600e+01, 2.138735281385316e+03, -2.331689441229615e+07, -1.725945187959975e+06, 8.261655794775995e+02, -4.420732706034900e+07, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 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