# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/8e7a0b15-b99a-481b-aeb8-8621c6bc0983/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 BaLu2O4 / Cmcm (63) / materials id 780535](https://mdr.nims.go.jp/datasets/f94eb911-6d83-4171-a2f3-c0c66c93baff) ## Fulltext elements: [Ba, 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: [137.3, 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: [-3.969742727757767e+02, 2.664932351788889e+02, 1.770312733076172e+00, 3.896551506890244e+02, 1.336278437703843e+00, 8.225670181872976e+00, 0.000000000000000e+00, 0.000000000000000e+00, -9.242081665872398e+05, 0.000000000000000e+00, 1.925757282896512e+06, 0.000000000000000e+00, 1.069142306737227e+05, -6.400359469169437e+03, -5.057106977600767e+03, 1.577636857316323e+05, 0.000000000000000e+00, -3.033230312182281e+04, 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