# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/8674a5ca-26c5-4d7e-8d40-ae56008a07f7/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 Mg2FeH6 / Fm-3m (225) / materials id 23804](https://mdr.nims.go.jp/datasets/b10cbba2-5a04-435f-b494-c4c2a4d16697) ## Fulltext elements: [H, Mg, Fe]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: [1.008, 24.31, 55.85]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: [1.938173477341915e-03, 8.801314074204719e-02, 1.074954902540167e-03, 2.883558922816076e+00, 9.445726386761089e-02, 0.000000000000000e+00, -1.214801452162118e-01, 8.104075992039527e-01, 1.145801242219856e-01, 5.530424896669873e+00, -3.042937822283681e-01, 3.453703756919644e+02, 3.780381948392950e+01, 1.855413363455881e-02, -2.732859923302889e-01, 0.000000000000000e+00, 4.316919856716194e+04, 5.054246243549444e+03, 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