# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/ac166c0c-0595-40a4-9e19-b98fe000ae9a/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 TbPO4 / I4_1/amd (141) / materials id 4340](https://mdr.nims.go.jp/datasets/cd42a069-5bd4-42e8-b916-006b22c190db) ## Fulltext elements: [O, P, Tb]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, 30.97, 158.9]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: [7.077111397700281e-01, 3.303494284513130e-02, 2.819540273576361e-01, 3.888492316245348e+02, 8.578875296644537e+00, 5.330060743935140e+02, 3.468689498930997e+02, 2.786745226583950e+01, 1.249997675677431e+02, 9.395695057610921e-01, 7.159265259642139e+01, -2.793464634740137e+04, 4.240029735143344e+02, 1.143127237417989e+02, 1.058129406780336e+04, 3.783702936940943e+05, 0.000000000000000e+00, 0.000000000000000e+00, 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