# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/d0dd50e2-6bf2-4e78-ba8f-63d652179f53/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 Ca(BO2)2 / Pccn (56) / materials id 8056](https://mdr.nims.go.jp/datasets/ce5cf7d9-009f-4788-a89c-092892d41fd6) ## Fulltext elements: [B, O, Ca]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: [10.81, 16.0, 40.08]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: [4.725760882544725e+00, -8.659069137772708e-01, 1.741708250900036e+01, 5.614987631589464e+00, 1.836861913276986e+00, -1.417937177377217e+02, -2.638154055862810e+02, 1.816990856531816e+02, -1.065466320585920e+05, 2.436248784772600e-01, 4.156088020173600e+02, 1.639400692001709e+02, 1.490535215610151e+02, -1.195416804534628e+05, -5.096931208508261e+03, -6.497055077401551e+06, -4.197157867238051e+02, 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