# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/5e96767b-69f2-4f6f-a337-f02b1e1e4ed7/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 CaCN2 / R-3m (166) / materials id 4124](https://mdr.nims.go.jp/datasets/fc0a4653-53b9-41ea-9e60-357f14120f63) ## Fulltext elements: [C, N, 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: [12.01, 14.01, 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: [-5.312285299138863e+02, -4.111967642430299e-03, -3.181272199033144e+01, 1.517442255455357e-03, 3.878207772415910e-01, -4.752452889655941e+00, 0.000000000000000e+00, -9.594628083378173e+03, 0.000000000000000e+00, 2.909944462812981e-01, -5.203829080324625e+02, 3.678012824275949e+00, 3.907563318006048e+02, -1.295484301687946e+05, 1.936422042460936e+04, 0.000000000000000e+00, -5.320792222082860e+02, -1.282988285565385e+02, 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