# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/48e97ff8-8cbc-4a01-bdbc-0f247a97fcf8/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 ScTaO4 / P2/c (13) / materials id 558781](https://mdr.nims.go.jp/datasets/c74a98b9-c479-43c8-93b8-e84b7853d0d5) ## Fulltext elements: [Sc, Ta, O]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: [44.96, 180.9, 16.0]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: [-1.918668884636206e+01, 2.780741046351877e+03, -1.457672176116405e-01, 2.373157005747369e+02, 9.272668515944042e-02, 3.873225857257351e+00, 1.215393364785960e+06, 0.000000000000000e+00, -4.398256938442149e+03, 0.000000000000000e+00, 9.409361423086078e+05, 0.000000000000000e+00, 2.899840236890388e+05, 5.775048617696812e+01, -2.278416024405937e+02, 6.197877281370890e+01, -5.291343961796249e+07, 2.241590273365272e+03, 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