# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/f8e5e487-ed17-40cc-aae9-a4a52bbc9dc6/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 Mg3NF3 / Pm-3m (221) / materials id 7604](https://mdr.nims.go.jp/datasets/17e1850a-fe5b-4f51-80cb-729fb8b1f684) ## Fulltext elements: [N, F, Mg]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: [14.01, 19.0, 24.31]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: [8.855504917579319e+02, 9.515149011216298e-01, 9.202158146662805e-02, 1.052130854843702e+00, 4.953747631361146e-02, 3.094393576543452e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 4.385872098781608e+03, 2.716658467430134e+01, 5.327447834317062e+03, -5.382881713519183e+00, 4.928860183789074e+00, -2.208596475325262e+00, 2.767634825341840e+02, 2.261186936476466e+03, -4.852739170289910e+01, 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