Description of files:
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In all cases, six polarizability elements are given in the order axx ayy azz axy axz ayz

qm7b_coords.xyz
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This contains the 7211 molecules from the QM7b dataset in extended-xyz format, arranged according to a farthest-point sampling scheme, with the dipole polarizability given in the header, as computed by linear response coupled cluster (ccsd_pol) and density functional theory with the B3LYP (b3lyp_pol) or SCAN0 (scan0_pol) functional. The ccsd_pol and b3lyp_pol values were obtained with v1.1 of the Psi4 code, and the scan0_pol values obtained using Q-Chem v5.0. In all cases, the d-aug-cc-pVDZ basis set was used.

showcase_1_coords.xyz
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This contains the 52 molecules from a showcase dataset (including nucleobases, amino acids, simple sugars, drug molecules and C8 hydrocarbons) in extended-xyz format, with the dipole polarizability given in the header, as computed by linear response coupled cluster (ccsd_pol) and density functional theory with the B3LYP (b3lyp_pol) or SCAN0 (scan0_pol) functional. The ccsd_pol and b3lyp_pol values were obtained with v1.1 of the Psi4 code, and the scan0_pol values obtained using Q-Chem v5.0. In all cases, the d-aug-cc-pVDZ basis set was used.

showcase_2_coords.xyz
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This contains the 12 molecules from a showcase dataset (including alkenes, acenes and C60 fullerene) in extended-xyz format, with the dipole polarizability given in the header, as computed by linear response coupled cluster (ccsd_pol) and density functional theory with the B3LYP (b3lyp_pol) functional. These values were obtained with v1.1 of the Psi4 code.