# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/0693d8a7-4b23-4ce2-8172-87f327dc4a59/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 Ba2VN3 / Cmce (64) / materials id 17696](https://mdr.nims.go.jp/datasets/5f5757f0-0148-4c84-a86c-1dbebb2701fb) ## Fulltext elements: [N, V, 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, 50.94, 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: [7.476186771067417e+00, -1.772556137343544e-01, 1.118245115163030e+01, 1.196611553900413e+02, 6.407634491006611e+01, 1.256161653817500e+02, 5.237159473596846e+04, -7.039321744891412e+02, 1.627191216574438e+04, 6.076683959100514e+00, -1.840430403228333e+03, 1.194171113212784e+04, 3.034073683925717e+03, -1.058573131949371e+04, 2.273112372569308e+06, 4.276995781626708e+06, 0.000000000000000e+00, 0.000000000000000e+00, 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