# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/93ced18d-0b05-4fa4-b639-52201f7a7eb0/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 Ba4OF6 / P4_2/nmc (137) / materials id 754354](https://mdr.nims.go.jp/datasets/c5cb049a-dc49-4306-b972-ea4277466027) ## Fulltext elements: [Ba, 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: [137.3, 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: [2.465438571525401e+03, 9.055887340912713e-02, 9.677591976217266e-01, 0.000000000000000e+00, -1.954177083757823e+00, 2.220533285015166e+01, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 2.462599669849248e+02, 1.779881663715470e+02, 0.000000000000000e+00, 2.802576529372419e+04, 3.970313340827913e+02, -1.703899371098013e+05, 1.334799719292857e+04, 0.000000000000000e+00, 0.000000000000000e+00, 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