# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/f5f7deb3-f489-4660-ae91-8d03f556f3c9/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 BiOF / P4/nmm (129) / materials id 753594](https://mdr.nims.go.jp/datasets/3b8ff60f-7088-42e4-a238-5f75d99c77a2) ## Fulltext elements: [Bi, O, F]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: [209.0, 16.0, 19.0]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: [6.118420126278304e+02, 2.232317016616129e-03, 1.070282894056902e-01, 3.129180380373709e+00, 5.241747741543863e+00, 8.339209432571291e-01, 0.000000000000000e+00, 3.136380094583409e+04, 9.764201174696345e+05, 2.028272651560766e+01, 2.171705805640488e+03, -1.050659630245597e+02, 4.536552589042504e+02, 1.277621889045727e+02, -2.749907836995347e+03, 6.940386390016288e+02, -8.116818259817371e+03, 1.310991978459675e+03, 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