# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/0ee5623b-c502-43e5-8cb8-f32a709a16e2/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 Cd(IO3)2 / Pca2_1 (29) / materials id 556578](https://mdr.nims.go.jp/datasets/b5aaeb46-ef69-44cc-bb93-4ef4fcd00722) ## Fulltext elements: [Cd, 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: [112.4, 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: [-2.127311786534607e+04, 1.292985550585340e+03, 1.446579256780411e+00, 1.325105238000287e+03, 2.376071309550848e+00, 6.222623332143485e+01, 0.000000000000000e+00, 0.000000000000000e+00, -2.568494560773607e+06, 0.000000000000000e+00, 1.485229666852581e+05, 0.000000000000000e+00, 2.018211556283417e+05, 4.051991488711267e+02, -1.155452276745066e+03, 1.650038622893374e+04, 0.000000000000000e+00, 8.400814126465507e+05, 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