# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/379561ae-d6da-44ed-80a1-2bb765301ba0/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 KNdO2 / P6_3/mmc (194) / materials id 768864](https://mdr.nims.go.jp/datasets/55e4fb46-b759-435f-befc-d62052f3c69e) ## Fulltext elements: [K, Nd, O]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: [39.1, 144.2, 16.0]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: [5.740927736685047e+02, 5.830924679563940e+02, 1.186136197062200e-01, 5.323995194421576e+02, 7.439643364792008e-02, 1.008376719123719e+01, 0.000000000000000e+00, 0.000000000000000e+00, -4.581663814120661e+05, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 6.930076086812223e+04, 5.965870422462087e+02, -3.667323809885821e+03, 1.491851675770166e+05, 0.000000000000000e+00, 4.889606033226927e+05, 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