# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/bcdb9986-fda5-4e57-9ddf-ad3f5b16c3cb/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 LiNbO2 / P6_3/mmc (194) / materials id 3924](https://mdr.nims.go.jp/datasets/f54b3e4f-85c4-4c2a-b99e-fe3a71fcd950) ## Fulltext elements: [Li, O, 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: [6.941, 16.0, 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: [-1.711031791341831e+00, 3.061505359114807e-03, 2.518527819803300e+00, 1.072779697224105e+00, 3.752924567311672e-02, 1.771936961016408e+01, -3.366452632366893e+02, -7.546780834018783e+01, -4.791891103565377e+04, 7.967669803749742e-01, -1.413225287087478e+02, -2.755832358925268e+02, -2.085016064350571e+01, 1.020648832662984e+05, 1.746618908857967e+03, 2.589852216267424e+04, -5.819465345923549e+02, 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