# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/44c8402e-6832-4061-a594-67c2ddb4da79/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 Mg(IO3)2 / P2_1/c (14) / materials id 771040](https://mdr.nims.go.jp/datasets/73fb79ec-ca70-4a3d-9bcb-9417f1bb23d3) ## Fulltext elements: [Mg, 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: [24.31, 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: [-4.890039562427211e+02, 1.585352617961204e+03, 1.362141312909987e+00, 1.448178320623154e+04, -1.534314404837593e+00, 1.728442901874663e+01, 0.000000000000000e+00, 0.000000000000000e+00, -4.575808729052917e+04, 0.000000000000000e+00, 4.021190181333777e+05, 0.000000000000000e+00, 7.988223579926026e+04, 7.719240871955918e+01, 3.133173501390964e+02, 6.945107322707800e+02, 0.000000000000000e+00, 8.879408066227342e+05, 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