# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/6e327954-7afd-4ba7-893f-f2a86fc61f6b/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 Ba3Al2F12 / Pnnm (58) / materials id 3361](https://mdr.nims.go.jp/datasets/692334f2-670c-429f-ab53-81229353be3f) ## Fulltext elements: [F, Al, Ba]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: [19.0, 26.98, 137.3]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: [7.374112654892725e+00, -3.734497012147676e-01, -1.155758878535125e-01, 9.795389796667775e+00, 2.574107053622903e+03, 1.134292558757499e+05, 3.525711667588092e+02, 1.964686294305571e+02, -8.471293411785507e+03, 1.498736849837484e+00, -2.724322375921327e+03, -7.816906594850847e+03, -1.651761125904454e+04, -4.742585105301513e+03, -6.144623970921592e+06, 0.000000000000000e+00, 0.000000000000000e+00, 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