# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/9785d201-fec3-4798-8aa3-1ad888cd90d0/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 Bi3BrO4 / P4/mmm (123) / materials id 29447](https://mdr.nims.go.jp/datasets/bb1cf663-2a0e-4bd3-8379-9d049fd8d0af) ## Fulltext elements: [O, Br, Bi]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: [16.0, 79.9, 209.0]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: [5.567487152926132e+00, 8.505206713620254e+00, 3.645368404012215e-01, 6.165328649185459e+03, 2.988489277083837e+01, 2.343810378802563e+03, -2.501373426360956e+04, -2.998061615204386e+06, 1.685398934998562e+03, 0.000000000000000e+00, -1.653565627022980e+04, 0.000000000000000e+00, 0.000000000000000e+00, 3.915668990649409e+01, 2.003959547536400e+05, 1.528250838454825e+05, 0.000000000000000e+00, 0.000000000000000e+00, 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