# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/a12acdbe-69a0-4ebd-b21e-d6f64f2fd988/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 Ti4Bi2O11 / C2/m (12) / materials id 28962](https://mdr.nims.go.jp/datasets/a03872bd-cfab-4c0a-badf-2b30736d4ad2) ## Fulltext elements: [O, Ti, 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, 47.88, 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: [9.459617350190388e+00, 6.640572617084454e-01, -8.297292155280003e-01, 6.621638421245140e+01, 1.786319497811923e+00, -3.004852702128654e+02, -9.596340178865819e+03, 2.353674255361332e+02, 3.767506437713870e+03, 9.600817969031888e+01, 4.541224491498705e+02, -8.146887905902081e+02, 1.323327676184645e+05, 1.991807294638847e+02, -2.561200069234272e+05, -6.483255736833069e+03, 1.470864883350219e+06, 0.000000000000000e+00, 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