# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/7dd11295-0078-4a5c-9cc8-8554bbd17f6f/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 Ti(TlS2)2 / Pbca (61) / materials id 14441](https://mdr.nims.go.jp/datasets/c5393f0f-c699-4ec6-8ab2-4bbbab9200ba) ## Fulltext elements: [S, Ti, Tl]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: [32.07, 47.88, 204.4]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: [9.829472424271447e-01, -1.488475689804120e-01, -9.313619728731906e+00, 6.765961779213475e+01, -1.993949944105271e+03, -1.564645029709552e+03, 3.705786589168171e+01, -4.607673774517099e+02, -9.876113600866489e+03, 3.103745092615998e+02, -7.250876168687078e+04, -4.732329470127504e+04, 6.817517407639776e+06, -4.476146351288821e+04, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 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