# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/b7e63041-37f5-4dea-99e3-a6fffa9abcc1/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 TiBi2O5 / Cmc2_1 (36) / materials id 752676](https://mdr.nims.go.jp/datasets/1b481cbd-4904-4950-ae85-2eff32478e0a) ## Fulltext elements: [Ti, Bi, 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: [47.88, 209.0, 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: [-1.331815083945535e+02, -1.260967436917035e+03, -3.388995810509465e-01, 7.323281015456172e+03, 1.730340340382694e+00, 1.080509140369787e+01, 0.000000000000000e+00, 0.000000000000000e+00, 7.956482640707101e+04, 0.000000000000000e+00, 1.910060633184751e+06, 0.000000000000000e+00, 7.375434760617967e+05, 2.651298210409010e+01, -1.589791964287037e+03, 5.919532116353657e+03, 0.000000000000000e+00, 2.671197306746002e+06, 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