# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/ed6cf2c1-cd02-4932-a963-d6a35263bbf8/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 Nd(ClO4)3 / P6_3/m (176) / materials id 31067](https://mdr.nims.go.jp/datasets/8191df84-d75e-44a4-99d1-20386a2dfe70) ## Fulltext elements: [O, Cl, Nd]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, 35.45, 144.2]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: [7.608162167917869e-01, 7.788844816042871e-04, 3.766238557643292e-02, -6.135773085274640e+04, 5.482781764132257e+03, 0.000000000000000e+00, 2.143784292560870e+02, 6.449284713760822e+00, 1.363333624419210e+04, 5.270407135124222e-01, 4.978691345572256e+01, -9.862732956277471e+06, 1.888519099748510e+05, -2.267570772727347e+02, 1.396755125789201e+07, 0.000000000000000e+00, 0.000000000000000e+00, 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