# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/0acbc946-5148-4767-ac0f-4bbbaf6e9a1a/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 TaGaO4 / Pnc2 (30) / materials id 753378](https://mdr.nims.go.jp/datasets/ef4ad854-0016-40f1-9784-a1ef8e3ead6c) ## Fulltext elements: [Ta, Ga, 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: [180.9, 69.72, 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: [8.277155782501432e+02, 1.215055035040594e+01, 1.553372852591306e-01, 1.928740618585476e+03, 7.642361076562111e-02, 1.662855495189004e+00, 0.000000000000000e+00, 0.000000000000000e+00, 9.120647449502776e+05, 1.257284532807949e+06, 1.229091270020627e+03, 0.000000000000000e+00, -3.508730228979251e+03, 3.171439267213365e+01, 5.142864309157599e+00, 2.221761259240539e+02, 0.000000000000000e+00, 2.669338052300620e+04, 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