# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/54432235-78d5-4bcb-96ae-528f66fcbdd9/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 Li8TiS6 / P6_3cm (185) / materials id 753546](https://mdr.nims.go.jp/datasets/2a397c29-ba2d-44d0-afbf-48c5bcf8fa32) ## Fulltext elements: [Li, Ti, S]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: [6.941, 47.88, 32.07]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: [6.385458417624934e+00, 1.623920974495107e-01, 5.903972457956699e-01, 0.000000000000000e+00, -1.468995836700693e-01, 2.304251008369839e+02, -1.157021519614293e+04, 1.085127914492995e+06, -1.941503330626290e+02, -7.911980454704143e+05, 1.999380604059357e+04, 0.000000000000000e+00, -1.012857158540385e+04, -1.766151017645460e+02, -1.622356294914849e+03, -9.378269623241019e+04, 0.000000000000000e+00, 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