# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/217b741c-6185-495f-b64c-24f0cb35279c/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 Li4ZrO4 / Cmcm (63) / materials id 756344](https://mdr.nims.go.jp/datasets/1455e62f-6d9f-4ed5-9923-fb8cbb90b667) ## Fulltext elements: [Li, Zr, 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: [6.941, 91.22, 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: [1.009254631082348e+00, 3.968757166025152e+01, -3.135591700209048e-02, 2.386474452806618e+03, 1.778786381844583e-01, 2.323956699125381e+01, 1.493748519698891e+02, 2.579801255738153e+04, -1.200201918369384e+01, 1.358217509848416e+05, -4.894421201346399e+03, 0.000000000000000e+00, 7.308182604742091e+02, 1.751324659139354e+00, 4.618753511533835e+00, 9.336895302525751e+02, 0.000000000000000e+00, 5.124791266948618e+05, 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