# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/614bcab5-62c3-4169-a34e-ded7dd119987/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 Na3IO / P6_3/mmc (194) / materials id 769398](https://mdr.nims.go.jp/datasets/ed826f2f-950f-4d01-8032-f668e904fb54) ## Fulltext elements: [Na, I, O]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: [22.99, 126.9, 16.0]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: [2.738631860256061e+00, 3.812271741651026e+01, -1.072640278368178e-01, 7.049513283428777e+03, 1.802104494613959e+03, 3.512320922169702e+01, 1.274409015022297e+03, -4.577508926459269e+04, -5.473169723660965e+02, -5.985940507766703e+05, 9.497478375700746e+03, 0.000000000000000e+00, 0.000000000000000e+00, 3.901399169461281e+01, 0.000000000000000e+00, -1.980988243552752e+03, 0.000000000000000e+00, 0.000000000000000e+00, 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