# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/607d1515-3e17-4e0d-b6d7-e2424d067603/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 Ca4Nb2O9 / P2_1/c (14) / materials id 31016](https://mdr.nims.go.jp/datasets/3b595215-35af-4168-a765-6a1d52d69224) ## Fulltext elements: [O, Ca, Nb]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, 40.08, 92.91]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: [1.183211266609492e+01, 3.441023462095287e-01, 2.822327404019160e-01, 1.754994538972529e+02, 2.955848965961748e+02, 1.524345114250220e+04, -1.125643644919172e+04, 5.327821401384185e+03, 2.449943863884556e+03, 5.423001685546287e+00, -4.991765503796888e+02, -1.288792547610085e+04, 1.039419097540189e+05, 4.991870350155093e+00, 6.223166591831777e+04, 6.595101779563215e+06, -1.452429598646120e+07, 0.000000000000000e+00, 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