# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/3198803c-0a53-4d87-9f5b-f65d1c2dd4fe/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 Ba2ZrO4 / I4/mmm (139) / materials id 8335](https://mdr.nims.go.jp/datasets/2ea94bba-bac8-4c28-a355-9ee4b525a33e) ## Fulltext elements: [O, Zr, 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, 91.22, 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: [7.850276015642152e+00, 2.992734055400623e-02, 3.034297702970167e+00, -5.750246508922226e+04, 2.615464350088553e+01, 2.433863391890877e+04, 1.714974506259251e+03, -5.699872683070885e+02, 3.287565994381405e+04, 2.442815741589383e+01, -5.806337002703705e+02, 0.000000000000000e+00, 1.698825916641370e+03, -4.843688994066140e+03, 1.272464847077169e+06, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 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