# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/dffbed88-70cf-4f28-9c41-1da649e48d06/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 ZrNCl / R-3m (166) / materials id 542791](https://mdr.nims.go.jp/datasets/be534c85-c8c8-4aad-ae65-06873e87dcff) ## Fulltext elements: [Zr, N, Cl]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: [91.22, 14.01, 35.45]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: [3.822372833042606e+01, 1.694817393108440e-01, -8.693770363486963e-01, 9.103069319120966e-01, -2.514034994743447e+00, 2.228350329022748e+03, -5.410380989747307e+06, -5.623612734098828e+03, 4.307897739533554e+05, 4.065521084017907e+01, 5.234135149494249e+02, 2.997872132577768e+02, -8.073110635934754e+02, 1.886031710029410e+03, 8.328911153030983e+02, -9.508581307429204e+05, 1.163837479359569e+03, 5.082897720958720e+04, 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