# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/3a2b8d59-3aea-44a7-8711-71cd9b79d9c9/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 Ca11(CN5)2 / P4_2/mnm (136) / materials id 4800](https://mdr.nims.go.jp/datasets/72da20d0-b056-405a-94ff-7f0ef07d59e7) ## 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: [-8.654750706377051e+02, -4.071374216929027e-01, -4.527144835577336e+00, -1.670426971786916e+00, -9.826422198231513e-01, 1.789972692441821e+02, 0.000000000000000e+00, 2.107751330587762e+04, 0.000000000000000e+00, -2.743291421730702e+00, -1.306852393432484e+02, -5.795399409950487e+01, -3.804537291586505e+00, -1.486498841390990e+05, -3.935106513724344e+02, 1.185658230751797e+06, 7.878292802812252e+03, 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