# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/fc3e3f23-a8d3-4d30-978d-fec9fadf9b8e/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 KReO4 / I4_1/a (88) / materials id 4757](https://mdr.nims.go.jp/datasets/c9db20cb-79d4-433a-9b23-bb45da184727) ## Fulltext elements: [O, K, 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, 39.1, 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: [4.188588699669563e+00, 1.648597207898438e+00, 9.916180824746515e-02, -6.877614881604536e+04, -1.687649163161975e+04, -7.015251391363799e+04, 1.299766541371314e+04, 8.062397470330914e+04, 5.053237522200236e+02, 2.442585313090681e+02, 2.862309958437925e+03, 0.000000000000000e+00, 0.000000000000000e+00, 3.582338959963393e+00, -4.514453858687478e+06, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 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