# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/34ba3c5d-0b42-4ecc-8150-fa27a0a551c2/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 ReAgO4 / I4_1/a (88) / materials id 7094](https://mdr.nims.go.jp/datasets/4750caab-3007-4ef6-9fa4-41dd129bde89) ## Fulltext elements: [O, Ag, Re]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, 107.9, 186.2]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: [6.262807719122585e+00, 8.394846731848403e-02, 6.515595543365224e-02, 2.394956152414510e+04, 2.180057356944293e+02, -1.149676162084080e+04, -3.880890353536936e+03, -2.552344428725032e+04, 1.292961794309387e+02, -7.978201434296008e-01, 8.957787419726520e+02, 0.000000000000000e+00, 1.009163752263205e+06, 4.295687978361703e+00, 1.877464423420193e+05, -2.446648322280798e+06, 0.000000000000000e+00, 0.000000000000000e+00, 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