# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/b0b73ebf-ee2d-46dd-ba1b-c14af2a5a671/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 Tl2TeO3 / Pban (50) / materials id 543028](https://mdr.nims.go.jp/datasets/13ba526e-b8b7-4910-8527-4d8f55c40eae) ## Fulltext elements: [Tl, Te, 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: [204.4, 127.6, 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: [1.019398557907897e+03, 7.706468303802211e+02, -2.222284623541782e+00, 5.371905372688680e+03, 1.812668067774802e-01, 2.310351249674472e+01, 0.000000000000000e+00, 0.000000000000000e+00, -2.308654778782198e+06, 0.000000000000000e+00, -3.488705960506857e+05, 0.000000000000000e+00, 6.046112878866862e+05, -5.486953310633769e+03, 7.236549799205529e+02, -3.432972324589598e+04, 0.000000000000000e+00, -1.108015691980487e+06, 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