# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/242cb74c-0139-44b6-abd4-3a5644b081c2/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 Ca(CO2)2 / P2/m (10) / materials id 558543](https://mdr.nims.go.jp/datasets/e3e3f744-27fe-4b0f-9f66-b1d20cc5b80c) ## Fulltext elements: [Ca, C, 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, 12.01, 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: [2.564454642371511e+03, -1.070727851708302e+02, 3.156204787224866e-01, 2.541007460600760e-01, -6.079861858591252e-01, 3.289109118148652e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.298511552503036e+06, -6.613209690913127e+06, -8.295203508952774e+04, 3.174513496196713e+03, -1.025124645013596e+04, 6.280689171712710e+00, -5.624959671219838e+01, 5.182934152490333e+03, 4.022433971330729e+00, 3.059601941429951e+00, 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