# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/d62966a6-aa4c-437d-a909-ddc6f6552a07/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 Nd4Au2O9 / Pbcn (60) / materials id 3374](https://mdr.nims.go.jp/datasets/14532777-cfc2-4bb8-b3c7-75d0d65d0a28) ## Fulltext elements: [O, Nd, Au]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: [16.0, 144.2, 197.0]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: [1.719228236912125e+01, 4.118616301957378e+00, 2.489945064663878e-01, 7.879799046277568e+03, -6.497789014645026e+01, 1.301596093767911e+02, -1.502140540641458e+04, 1.219625463075116e+04, 4.869073255277527e+03, 6.785270506012234e+02, -7.515927054874071e+02, 4.951755964802654e+05, 1.542918373193277e+04, 8.846356017018662e+00, 2.620045423173697e+04, 2.505365494517920e+04, 0.000000000000000e+00, 0.000000000000000e+00, 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