# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/02f92695-9953-4ade-9480-48d5e1e917a1/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 Ba3(PO4)2 / R-3m (166) / materials id 3857](https://mdr.nims.go.jp/datasets/b152ad25-a4f0-4d03-a2a0-80328d932cae) ## Fulltext elements: [O, P, 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: [16.0, 30.97, 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: [4.985624939852046e-01, 2.012781403613643e-02, 1.108980897516539e+00, 1.090349631008063e+03, 2.083578648755585e+01, 1.257473781739270e+02, 1.593137144644495e+02, 2.537730626120108e+01, 1.370135800453382e+03, 7.303612447755777e-01, 1.743755614930684e+02, -1.721461184037630e+03, 3.748333555922711e+02, 3.843854208451975e+03, 3.448350465096645e+05, -1.024707906234401e+06, 0.000000000000000e+00, 0.000000000000000e+00, 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