# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/6530cd4d-7c50-4203-b067-fed48764d184/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 Ba5Nb4O15 / P-3m1 (164) / materials id 3563](https://mdr.nims.go.jp/datasets/9946220b-c39f-4c85-9d75-f21f1ef1ac7a) ## Fulltext elements: [O, Nb, Ba]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, 92.91, 137.3]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: [-2.063853306873604e+00, 2.200234659709196e-01, -3.253357627654472e+00, -3.117386188251615e+04, 5.428109513185163e+03, 9.594517578706776e+03, -1.776038031692937e+04, 1.215236265299976e+03, 1.331399563097756e+05, -9.178475796997622e+00, -1.619915035043011e+03, 0.000000000000000e+00, 3.394380634282478e+05, -9.532938022687626e+02, -1.165190743437544e+07, 0.000000000000000e+00, 0.000000000000000e+00, 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