# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/68c63693-79ed-4f89-b5a1-ce658c0357d5/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 BaReH9 / P6_3/mmc (194) / materials id 28911](https://mdr.nims.go.jp/datasets/ec2c5af4-8d65-48e5-aaee-5608498e42d9) ## Fulltext elements: [H, Ba, Re]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: [1.008, 137.3, 186.2]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: [3.054279797738305e-02, 4.815722618652662e-01, 5.481733865277485e-02, 0.000000000000000e+00, 1.714997902538778e+02, 0.000000000000000e+00, 3.611841796077326e-01, -2.700215007710520e+02, 2.811780588818727e+00, -1.322926409304575e+03, -3.694665791455272e+02, 0.000000000000000e+00, 0.000000000000000e+00, 8.553250644741800e-01, 4.303991108919966e+04, 0.000000000000000e+00, 0.000000000000000e+00, 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