# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/5a05c20a-5ca0-40e5-bc8c-27be517e5fce/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(H2O3)2 / C2/c (15) / materials id 625832](https://mdr.nims.go.jp/datasets/8a63d526-ad60-4a9b-a208-a1c8f3a9e09e) ## 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: [0.000000000000000e+00, 3.477765715463957e+01, 1.314209436097235e+01, 5.507784017918564e-01, -1.179258776085981e+00, 2.406043827211306e-03, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 2.076211897718938e+05, 2.751780122671695e+05, 3.010641847583854e+02, 1.766236699107184e+03, 3.753993499688051e+03, 1.756160457334468e+03, -5.244758210651352e+01, -1.184327196952757e+03, 1.041355135449242e+01, 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