# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/9c7f2811-2cf7-49c1-9e27-9fc4c6ec07b2/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 Zr(SO4)2 / Pnma (62) / materials id 4325](https://mdr.nims.go.jp/datasets/8285bba2-fc41-437f-9724-8d841bbbdcdf) ## Fulltext elements: [O, S, Zr]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, 32.07, 91.22]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: [1.137690617411957e+00, -5.655024445183713e-03, 2.605237727651631e-01, -2.639921945091572e+04, -2.077864640355723e+01, 0.000000000000000e+00, 5.594713364032899e+02, 1.462221369028910e+01, 7.990102868528082e+02, 9.003638284747884e-01, 5.447742785490655e+01, -2.481522965025594e+05, 1.461042176776648e+04, 1.363517467456821e+02, 8.268526275906611e+04, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 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