# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/22e1680c-5520-4a10-a67b-81b3cd13f0de/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 Ba2B4Se13 / P2_1/c (14) / materials id 30105](https://mdr.nims.go.jp/datasets/31b25ebb-bb76-4988-b8de-812cf98c6647) ## Fulltext elements: [B, Se, 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: [10.81, 78.96, 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: [1.415127324483509e+01, 1.801135493811501e-01, 1.729442599551535e+02, 7.739917243648933e-04, 6.521045144428754e+01, 0.000000000000000e+00, 2.281736714678036e+06, 1.579734288445012e+03, 0.000000000000000e+00, 2.140473245179232e+01, -7.506955064914086e+04, 2.430158524573088e+02, -5.718850519867507e+04, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 2.247567023899418e+03, 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