# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/4f0c002c-5bfd-47f8-a3f0-131255c28479/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 Ca4Al6O13 / I-43m (217) / materials id 7531](https://mdr.nims.go.jp/datasets/6d4173ad-494e-4d44-84af-40e0b81a2e2a) ## 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: [3.657773198985746e+00, 9.762813349129894e-03, 1.736889225761092e-01, 1.820206107655724e+01, 2.423565096201460e+01, 6.623383176090405e+01, 2.089161670976984e+03, 6.993943046581542e+01, 2.572137454673037e+03, 1.338840142325854e+00, -2.128726002577185e+00, 1.167959919207833e+03, -1.147008127159757e+03, 6.645499576194290e+01, 2.021163024964749e+04, 1.075178226341747e+05, -7.898370545151096e+04, 0.000000000000000e+00, 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