# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/86b777bf-bdbc-404c-83b5-aeff1a1a50d0/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 Lu2(CN2)3 / R32 (155) / materials id 568116](https://mdr.nims.go.jp/datasets/bf5d889b-fb7b-41ed-ad5e-d8b8ea8baa9e) ## Fulltext elements: [Lu, C, N]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: [175.0, 12.01, 14.01]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: [-1.648377618774699e+03, 2.092937536636281e+01, 9.210332822131342e-01, 2.566332178290975e+00, -2.084024847838163e-01, 2.186399289821363e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.025644548118443e+06, -1.471359960254181e+06, 4.362976520891232e+04, -1.454289767295365e+05, -3.296504177887090e+02, 1.802431030403970e+02, -1.401193309541979e+02, 1.664981193708397e+04, -9.106795625634337e+04, 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