# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/2bcad24e-8ebb-434f-a2dd-edc7f03f0189/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 NbBiO4 / Pnna (52) / materials id 23413](https://mdr.nims.go.jp/datasets/502adc4b-696f-4acf-9e52-a4ba7c558508) ## Fulltext elements: [O, Nb, Bi]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, 92.91, 209.0]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: [2.979229005726259e+00, 1.698036243749382e-01, -6.556777229657006e-02, 1.867413262147159e+04, 4.376737674137498e+03, 2.667782212297680e+03, -7.385850751050994e+03, -4.847989886813364e+02, 3.165946119931583e+03, 4.731691163665417e+01, -3.318423006554524e+01, 1.431652941010089e+06, 2.258682732032275e+06, 6.365151462454363e+01, -1.488685789542407e+06, 4.421080161374342e+05, 0.000000000000000e+00, 0.000000000000000e+00, 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