# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/a0777846-ec37-4f75-bcd2-059f431b9d3a/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 PrBO3 / Pnma (62) / materials id 861504](https://mdr.nims.go.jp/datasets/a1baf1fc-c480-4e6e-b8bb-bf9c8c68c500) ## Fulltext elements: [Pr, B, 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: [140.9, 10.81, 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: [4.471306798352979e+03, 1.378648437334638e+01, 2.794946109105133e-01, 4.062509609042515e+01, -3.751985874974019e-02, 8.067197091005456e-01, 0.000000000000000e+00, 0.000000000000000e+00, -4.362744341575597e+04, 3.653565147734447e+04, 3.089175261598130e+03, -2.136811650142971e+05, 1.184195274470231e+02, 3.064764766553116e+02, -6.599986420202472e+01, 3.010892902333517e+03, 6.392162041581440e+04, 5.365262228832422e+02, 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