# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/6a3d5b5b-96b3-4ea9-b386-fb4474961303/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 LiBiF4 / I4_1/a (88) / materials id 28567](https://mdr.nims.go.jp/datasets/f6a5d0e3-95cc-47cc-8371-ea2196832770) ## Fulltext elements: [Bi, Li, 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, 6.941, 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: [-3.133105147926050e+02, 4.848949832956891e+02, 2.972676407756789e-01, 5.395276849064935e+02, 7.735595247596116e-03, 2.577101483979514e+00, 0.000000000000000e+00, 0.000000000000000e+00, 4.444896387513071e+06, 0.000000000000000e+00, 3.726378619820541e+05, 0.000000000000000e+00, 2.317918898054262e+04, 8.238361164190849e+01, 6.170189284961972e+01, -1.213917861939229e+02, 0.000000000000000e+00, -1.887138230233468e+04, 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