# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/cd4b8f60-833b-4544-838f-6e432097d459/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 PrBiO4 / P2_1/c (14) / materials id 756241](https://mdr.nims.go.jp/datasets/0835c547-5fdb-4321-aa5d-9d7f95cb41b9) ## Fulltext elements: [Pr, Bi, O]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: [140.9, 209.0, 16.0]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: [5.740659110109108e+03, 7.079711549876590e+02, 9.920873708281840e-01, 1.714961222364586e+03, 5.123458617533154e-01, 1.041436528966902e-01, 0.000000000000000e+00, 0.000000000000000e+00, 4.136799873095249e+06, 0.000000000000000e+00, 1.838027978057203e+06, 0.000000000000000e+00, -2.017739032688288e+05, 6.566924207513227e+02, -3.196063492138290e+02, 7.639404070897957e+03, 0.000000000000000e+00, 1.888485245928187e+05, 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