# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/aa6ab14b-8a8a-4575-bc29-5879b96c590f/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 Mg3TeO6 / R-3 (148) / materials id 3118](https://mdr.nims.go.jp/datasets/2ad23a43-19f6-4a1f-8ce7-8a9fc6d5827a) ## Fulltext elements: [O, Mg, Te]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, 24.31, 127.6]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: [1.007435691108253e+00, 1.279892054905244e-01, 5.880113303850867e-02, 8.866146362414005e+00, 3.770949615814123e+00, 0.000000000000000e+00, 8.499434584076000e+02, -1.002633970150261e+02, 8.982480494125029e+01, 8.199654200650777e+00, -1.735686405852921e+01, -6.321443882429674e+01, -3.984462355658324e+02, 2.638794301274842e+00, -2.935485394610150e+00, 0.000000000000000e+00, 2.727001925164270e+05, -6.102469577555939e+04, 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