# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/16e0a03b-ddee-47bc-91d6-81791d3f16a2/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 Li2Ti4O9 / P-3c1 (165) / materials id 772151](https://mdr.nims.go.jp/datasets/49402d5f-72fc-4fbf-91d4-edfc4fd4294f) ## Fulltext elements: [Li, Ti, 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: [6.941, 47.88, 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: [-7.108324396451274e+00, 1.668463721713602e+01, -3.253059032560575e-01, 3.577348162902207e+01, 7.379738684389198e-01, 1.915918660681272e+00, 4.096459895768858e+04, -3.156216539673006e+05, -6.181429479529011e+02, 4.178844092162842e+05, -1.113825035863105e+04, 1.690061541777563e+06, 5.851747689532600e+03, -3.176182543378134e+01, -1.053741011074248e+01, -2.229422727528676e+03, 4.284087865850465e+04, 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