# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/94f478e1-868b-45e9-b73b-85e4478e28c5/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 B4PbO7 / Pmn2_1 (31) / materials id 9747](https://mdr.nims.go.jp/datasets/8906d4e0-5e0c-4e88-874d-24aaadfa5e7c) ## Fulltext elements: [B, O, Pb]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: [10.81, 16.0, 207.2]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: [-7.079170400010028e-02, -1.327034631293221e+00, 5.563453114864635e+01, 6.783684610025658e+00, -4.685239039569161e+00, 1.433456692190197e+07, -1.055650345052805e+04, 2.758798476446866e+02, -1.485574001142644e+06, -5.417044994260287e+00, -1.091131366781695e+04, 4.346548762783177e+02, 4.056574319914254e+02, -3.696045566221860e+06, -1.077135447892541e+04, 0.000000000000000e+00, 5.348196045224204e+02, 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