# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/ed5a2475-4ca0-4fe6-93c2-66bbddc89156/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 Ba(HO)2 / P2_1/c (14) / materials id 626994](https://mdr.nims.go.jp/datasets/5a94b7f0-fffb-4744-b0ba-c14e2392e268) ## Fulltext elements: [Ba, H, O]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: [137.3, 1.008, 16.0]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: [-1.844909504764547e+04, 6.274122624114859e+00, 4.627666080803933e+00, 9.385974605907498e-01, -4.152597340302242e+00, -1.920755591104793e+01, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 6.638818572163063e+03, -5.716517414004038e+04, -1.835079173715923e+03, 6.987614547341913e+01, 6.470810880807719e+04, 6.416306037279271e+02, -3.278680496786648e+04, -1.534533150997978e+01, 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