# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/f4016231-28f7-49c0-aeb8-bc09a38a512b/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 Ca3TeO6 / P2_1/c (14) / materials id 5279](https://mdr.nims.go.jp/datasets/4ef7f5a5-44e5-4230-bede-4e6865f19acc) ## 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: [2.517477130380595e+00, 6.363616689137351e-01, 1.160167674057287e-01, 1.077239815528186e+02, 5.858090158644505e+01, 0.000000000000000e+00, 8.740224153539057e+03, 2.990907619625219e+03, 2.996398870780628e+02, 1.256695530199212e+02, -5.916678748873603e+02, -3.023229947649428e+04, -1.907268223299235e+05, 4.908663710881958e+00, 1.164497831737712e+04, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 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