# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/a26b5417-c83a-4f4c-9145-6d79dddbd1ec/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 TaBiO4 / Pnna (52) / materials id 30900](https://mdr.nims.go.jp/datasets/f6bd4807-11ec-4668-b684-961908c5a9c1) ## Fulltext elements: [O, Ta, Bi]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, 180.9, 209.0]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: [8.116653698576048e+00, -2.276945737210002e-01, -2.843868745728272e-01, -1.959845053767262e+04, 1.266646840982327e+03, 1.222781276443257e+03, -9.056980895543113e+03, 1.788511731421327e+02, 3.114754307506628e+03, 3.579953502010672e+01, -8.978610735944642e+01, 9.089588922547184e+06, 9.152877177353199e+05, 1.041223188111690e+02, -1.682864698873412e+06, 4.309832467952285e+05, 0.000000000000000e+00, 0.000000000000000e+00, 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