# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/eb8fa695-bc76-427f-bef1-86cc460ee4f0/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 Ba2Si5N8 / Pmn2_1 (31) / materials id 9711](https://mdr.nims.go.jp/datasets/8cb02616-24a9-4da6-a772-4437e751d39b) ## Fulltext elements: [N, Si, Ba]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: [14.01, 28.09, 137.3]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: [2.897336614051516e+01, -9.929510162185053e-01, 5.248583914228902e+00, 1.156966439773903e+02, 1.378890247596599e+02, 5.170432635646264e+02, -2.977139978918662e+04, 3.806934361452334e+03, -1.278666053776635e+04, 1.388418091223357e+01, -8.982952401875143e+02, 9.908782926515107e+02, -4.854804618904088e+03, -1.136206194518012e+04, -7.971016017456074e+05, 2.867794395688427e+06, -2.264986565715274e+05, 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