# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/e9078945-2ad8-4007-b55e-aa7eaaa2d99e/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 CaLu2O4 / Pnma (62) / materials id 504539](https://mdr.nims.go.jp/datasets/cd4497fe-03f6-47b4-b191-0d9767a0a6c7) ## Fulltext elements: [Ca, Lu, 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: [40.08, 175.0, 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: [-3.607396381753124e+01, 5.443358508485110e+01, -4.096461797524800e-01, 1.206607530170466e+02, 8.020668830507898e-01, 2.204511952025885e+01, 0.000000000000000e+00, 0.000000000000000e+00, -2.181602779318616e+05, 3.868428746928703e+06, 3.008698923613403e+04, 0.000000000000000e+00, 5.371557729794928e+03, -5.195222385955702e+01, -5.842265978984417e+02, 1.570639696038302e+04, 3.874881624530644e+06, -1.992200486828593e+04, 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