# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/3702a3ca-66f7-47e0-8069-e9cb0b2f1129/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 AuSeBr / Pnma (62) / materials id 27199](https://mdr.nims.go.jp/datasets/9f8a3ca8-e7de-41de-8a0f-9f31850b33a2) ## Fulltext elements: [Se, Br, Au]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: [78.96, 79.9, 197.0]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: [-3.008622515472278e+01, -8.495161632751226e+01, 9.039290502681068e-01, 4.062167824827480e+01, 1.079389602562944e+00, -5.774076147594511e+01, -2.756791090873796e+06, 0.000000000000000e+00, 1.037828361682290e+04, 0.000000000000000e+00, 1.103615232311283e+05, 0.000000000000000e+00, 6.628844707758841e+05, 4.031286241628915e+02, -4.678788819150857e+03, -7.774116794111040e+03, 0.000000000000000e+00, 9.425619601307701e+05, 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