# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/1dbc5d2c-10c8-4cf5-88b2-1d0324d84fc8/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 Li5ReN4 / Pmmn (59) / materials id 3838](https://mdr.nims.go.jp/datasets/8ff8ef16-4e0f-444b-8c70-1684220d4487) ## Fulltext elements: [Li, N, Re]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: [6.941, 14.01, 186.2]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: [1.264413422622091e+00, 1.292665848713865e-01, 3.152365499103879e+00, 6.902102999981270e+00, 3.460113463591884e-02, 0.000000000000000e+00, 3.481510621102382e+02, -1.667975286863612e+02, 1.551045675948465e+02, 2.449745117043475e+00, -6.217249329820705e+02, -4.073660417454682e+02, -3.475463957176036e+01, -1.756501894359011e+02, 8.949952750650247e+01, 0.000000000000000e+00, 1.371930314366541e+04, 1.145648738662167e+03, 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