# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/e6b3a8e0-5b2f-4e20-bdc4-ae4953471a41/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 ThTi2O6 / C2/c (15) / materials id 4733](https://mdr.nims.go.jp/datasets/c7be25f5-9a68-48cc-b85e-6370d33d90f5) ## Fulltext elements: [O, Ti, Th]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, 232.0]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: [5.314376186670119e+00, -5.617148970088490e-01, 1.923525551058394e-02, 2.583825616772268e+02, 6.993799338917961e+02, 1.060319769497726e+05, -2.469810492797361e+03, 8.627799762337427e+02, 9.269608582747591e+03, 2.484220018071289e+01, -5.754275048425430e+01, 1.964424978503501e+04, -1.223377098920752e+05, 3.775230033929637e+02, -6.532532827539686e+05, 0.000000000000000e+00, -1.734912709774111e+06, 3.074058953439920e+07, 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