# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/7581ff5e-6a5d-48a4-b942-8ddd2fc800bf/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 PrBrO / P4/nmm (129) / materials id 975666](https://mdr.nims.go.jp/datasets/1fe548d7-a945-45f0-96d1-198682b4270f) ## Fulltext elements: [Pr, Br, 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: [140.9, 79.9, 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: [5.253879666541020e+02, 7.539772095432582e+00, 2.843931759001559e-02, 7.702023237231651e+01, 1.426195283237273e+01, 1.038008233887243e+01, 0.000000000000000e+00, 0.000000000000000e+00, 3.038116443146475e+04, 3.503976466612085e+05, 9.269996171115947e+02, 0.000000000000000e+00, -2.437819212417420e+05, 2.210825878060588e+01, 1.335516213291848e+04, -8.163949773971220e+02, 0.000000000000000e+00, 0.000000000000000e+00, 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