# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/3f5431df-6d16-42d0-a7d2-17c7453d8d37/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 Ca2BrN / R-3m (166) / materials id 23009](https://mdr.nims.go.jp/datasets/d21b09df-e3a4-4841-acf3-4997a83ed920) ## Fulltext elements: [N, Ca, Br]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, 40.08, 79.9]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: [3.057642556550358e+02, 1.094753126391473e-02, 6.214774225977384e+02, 5.812519655907922e+00, 1.259307857932028e+00, 8.264949927686347e+01, 0.000000000000000e+00, -4.185826317989356e+03, 0.000000000000000e+00, 1.753686625284302e+01, 0.000000000000000e+00, 1.237240426356672e+03, 7.761061639541223e+02, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.172919745673468e+05, 2.136426050618078e+05, 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