# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/7f51b794-31f8-49ec-a593-76a90b9b3f47/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 NbRhO4 / I4_1md (109) / materials id 756638](https://mdr.nims.go.jp/datasets/48ce9957-597b-43cc-844d-0335cf3b84f8) ## Fulltext elements: [Nb, Rh, O]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: [92.91, 102.9, 16.0]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: [8.640537325298897e+02, 2.554846115207698e-01, 1.618042868037826e-01, -2.612026316959105e+02, 2.394767107176196e-01, 1.292455863277673e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.886106141922092e+05, 6.683511806120401e+03, 3.041559014325655e+01, 0.000000000000000e+00, -1.065856113204247e+03, 7.882478690482947e+00, 1.311120749490366e+01, -3.720909115714322e+02, 0.000000000000000e+00, -2.016409963024438e+05, 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