# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/9e488972-d816-4e35-9a27-b388dddefa5d/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 HfNCl / R-3m (166) / materials id 541911](https://mdr.nims.go.jp/datasets/2f1a2f0d-98c5-4826-aced-3e8f416ce262) ## Fulltext elements: [Hf, Cl, 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: [178.5, 35.45, 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: [2.460385015792707e+01, -6.729105822093974e-01, 2.619639630204457e-01, -7.683961843375999e+02, -1.171812958049202e+00, -7.809841210505172e-01, -1.029423267816029e+07, -8.055519217751875e+05, 8.091966931661804e+03, -2.855931355515398e+02, -5.114551798341229e+02, 3.461266547340234e+04, -1.775415114708089e+04, 4.251498158220969e+01, -3.391166214973365e+02, 4.222151667747085e+02, 0.000000000000000e+00, 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