# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/0576a4ad-5ad7-43dc-a411-64f27dc3e8eb/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 CaAl2O4 / P2_1/c (14) / materials id 14600](https://mdr.nims.go.jp/datasets/dd1fb0ac-05d2-4bfa-a4ba-a11553f3dd34) ## Fulltext elements: [O, 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: [16.0, 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: [4.928066231373645e+00, -3.938291024836019e-01, 4.329643700624905e-01, 7.131777328194848e+01, 1.896055558912732e+02, 1.198059399799752e+03, -2.468732472902874e+04, 3.038488991111981e+03, -2.334143083333900e+03, 1.004431275059315e+01, 1.496492372378502e+02, 3.576789423342277e+03, -4.561725016590461e+03, -4.052818285977264e+02, -1.135557120706949e+05, 4.853719495269270e+06, -1.173380040162562e+06, 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