# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/ab0e09eb-e24d-4938-9afa-f92b0ed2dcd5/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 Ba3SiO5 / I4/mcm (140) / materials id 7765](https://mdr.nims.go.jp/datasets/490b5e60-536a-4aa0-a685-171d797f4ba1) ## Fulltext elements: [O, Si, 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: [16.0, 28.09, 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: [1.931456848874094e+00, 4.815875874135167e-03, 1.689529599737340e+00, 0.000000000000000e+00, 6.963815903003591e+01, 1.874897812985327e+03, 1.340195608479136e+03, 7.620451704096261e+01, 7.870200855769372e+03, 1.201027600379581e+00, 6.968503306010236e+02, 0.000000000000000e+00, -3.650066570341949e+03, -7.749027939915036e+02, 6.974416240444379e+04, 2.134918481920473e+07, 0.000000000000000e+00, 0.000000000000000e+00, 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