# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/5e48551e-7635-4674-9d2b-d031b5c2e932/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 Ca3(AlN2)2 / P2_12_12_1 (19) / materials id 29820](https://mdr.nims.go.jp/datasets/f877e360-1c35-40a5-a8bb-805e1f8061a3) ## Fulltext elements: [N, Al, 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: [14.01, 26.98, 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: [-7.472484047934964e+00, -6.827757247175704e-01, -2.798878760394480e+00, 1.352542804116323e+01, 4.773212255222506e+01, 2.509174405624028e+02, -1.112288645545542e+05, 2.861677462639569e+03, -9.654957285746925e+04, 3.571486869951215e+01, -8.079413864875557e+02, 1.534466268448626e+03, 1.288770737726986e+03, -5.568385295245874e+02, -6.347625409760284e+04, 1.890786435751776e+05, -1.376873817811228e+05, 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