# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/4b81e13d-8cc7-4f4a-9342-36aeeda727bd/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 BaSiN2 / Cmce (64) / materials id 3777](https://mdr.nims.go.jp/datasets/8461bd43-d524-4ab2-ba8b-aea70ba9c07e) ## 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: [1.906228674542879e+00, -5.568760500168537e-01, 1.125799661762097e+00, 1.564210247309647e+00, 4.325544006792124e+02, -2.536682493952024e+01, -2.103611632893409e+03, 7.226010207567106e+02, -5.771309477483763e+04, 4.730775720697686e+00, -4.141484667385682e+03, 3.666076867764194e+01, -1.037713046090637e+04, -3.187298841363605e+04, 1.644982059303734e+06, -7.917141256594670e+06, 1.492115593171717e+03, 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