# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/75879de3-7dfb-4d53-b485-b43f5e48dcc8/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 CaTiF6 / Fm-3m (225) / materials id 27315](https://mdr.nims.go.jp/datasets/3476a496-d080-43f9-a207-635c2a434d81) ## Fulltext elements: [F, Ca, Ti]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: [19.0, 40.08, 47.88]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: [1.147734551791901e-01, 1.644355497961519e-02, 1.081151733391535e-02, 0.000000000000000e+00, 3.605010811790955e+03, 0.000000000000000e+00, 9.467321829375409e+01, 1.177993101099054e+02, 1.337271116007278e+01, 4.630966843926741e+00, -7.554397628322803e+00, 0.000000000000000e+00, 0.000000000000000e+00, 4.679611902266293e-01, -1.315862816050320e+05, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 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