# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/09a39d0c-cd21-4ce9-918c-8b15325dbf4e/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 ZrBrN / R-3m (166) / materials id 541912](https://mdr.nims.go.jp/datasets/bde6767d-d66b-48e0-bdf8-a84ace4cda79) ## Fulltext elements: [Zr, Br, N]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: [91.22, 79.9, 14.01]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: [-2.258852163636764e+01, 3.530972073211527e-01, 1.884317087084480e-02, 5.061651763415261e+02, 1.702902524343238e+00, 8.164087434700645e-01, 1.858832537411838e+06, 1.195109943893365e+06, 3.029512669075054e+03, 4.051339031265081e+03, 1.494701141443886e+03, -5.722790069632848e+05, 9.823767801867489e+04, 3.004976125073396e+01, 2.950637130513971e+03, 2.927396688591157e+02, 0.000000000000000e+00, 0.000000000000000e+00, 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