# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/8b93faa6-e90a-49e1-a9d0-476053d2cf92/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 CaNb2O6 / Pbcn (60) / materials id 17101](https://mdr.nims.go.jp/datasets/9cf1de7d-ec3b-482c-8655-fd31d03f860e) ## Fulltext elements: [O, Ca, Nb]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, 40.08, 92.91]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: [3.583925577015762e+01, 1.294236498363955e+00, 2.328487233021541e+00, 3.117405545500034e+03, -3.105293593641907e+02, 2.930412978323929e+03, -4.997467330781037e+04, -6.662014485045639e+04, 5.335728478622853e+03, 5.046513197492765e+01, -5.725671225339793e+02, 1.439363144935907e+06, -7.037529724163526e+05, 1.712733356738522e+00, 1.840984775326697e+05, -1.118873129980579e+05, 0.000000000000000e+00, 0.000000000000000e+00, 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