# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/0be0214b-dbdb-4be1-bed3-5d8d03a32e56/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 Ca3N2 / Pbcn (60) / materials id 568293](https://mdr.nims.go.jp/datasets/32d30c20-47bf-491d-854b-e6a167d8170f) ## Fulltext elements: [Ca, 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: [40.08, 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: 3type_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: [1, 1] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]type_full: 1type_indices: [0, 1]n_coeffs: 8283coeffs: [1.060171066414986e+02, -5.076905418041528e+00, 2.215587881894471e+02, 2.461279321564011e+06, 5.034358608179989e+04, -1.315334393978120e+03, 4.073698967009542e+05, 0.000000000000000e+00, 1.041954828542447e+06, -6.659490512176810e+05, 1.854652291144993e+03, 4.678219713839296e+06, 0.000000000000000e+00, 8.437885619105218e+06, -2.729967807966465e+05, -3.165390087714398e+03, 6.625955709854987e+05, 0.000000000000000e+00, -7.274922684856554e+06, 4.326954161930471e+04, 3.320829144687042e+02, -1.553206219907520e+06, 0.000000000000000e+00, 3.496667362847323e+06, 5.899732402155828e+04, 8.100409112876670e+02, 2.309597071340912e+06, 0.000000000000000e+00, 3.380972592971746e+06, 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