# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/3847f4f5-98e6-448e-89e7-6f242c37fa55/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 CaTeO4 / Pbcn (60) / materials id 12221](https://mdr.nims.go.jp/datasets/bc619683-332b-4bb3-9d74-1835c16e2864) ## Fulltext elements: [O, Ca, Te]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, 40.08, 127.6]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: [2.676601884939164e+00, -9.016077508670668e-02, 2.986219933076950e-03, 1.622571728570220e+04, 2.712829597942371e+01, 7.182868231711808e+01, 6.369651047533119e+03, 2.119869111751376e+04, 1.572280298904597e+02, 1.539181100426595e+02, -3.594835765722661e+02, 0.000000000000000e+00, 8.956970546290698e+04, 1.241507915768240e+01, -5.557269510336611e+03, -2.844908115142403e+03, 0.000000000000000e+00, 0.000000000000000e+00, 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