# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/0c8c8d3e-6944-4fd7-aa26-c904202ac60b/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 KTlF4 / P3_1 (144) / materials id 27209](https://mdr.nims.go.jp/datasets/135ca9f3-3322-42c0-b781-09f92ff3ec1b) ## Fulltext elements: [F, K, 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: [19.0, 39.1, 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: [1.817712057082412e+01, 5.148829399563528e-01, 2.454399001150921e+00, 1.621240024258592e+04, 3.398870670064192e+04, 2.421113385524231e+03, -1.132455146041613e+04, 2.440965260114074e+04, -1.264464197857237e+03, -5.780604226250956e+03, 7.844307077169019e+03, 0.000000000000000e+00, 0.000000000000000e+00, 2.433272636644680e+02, 6.368422305602165e+06, 6.929026040199727e+06, 0.000000000000000e+00, 0.000000000000000e+00, 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