# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/ae44da5c-1ea9-4cf7-ac1e-531fb37af6fe/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 Nd3Sb5O12 / I-43m (217) / materials id 3782](https://mdr.nims.go.jp/datasets/0477a6f9-3845-4c6a-b0ed-f404a8fb9b7a) ## Fulltext elements: [O, Sb, 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, 121.8, 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: [3.342730667058074e+00, 1.210261865621507e-01, 5.710717810900122e-01, 5.246065165549570e+03, 2.745946041158048e+02, -5.267427378202749e+03, -2.788601694176497e+03, 1.109540399656868e+03, 9.685790513276601e+03, 3.942072650739784e+01, -4.440763683533533e+01, 1.128009480919452e+06, -4.714137778477324e+04, 2.744754996805656e+02, 1.341097596505911e+06, 2.100995326427363e+07, 0.000000000000000e+00, 0.000000000000000e+00, 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