Table with all relevant structural parameters of the optimized bulk structures in this article. The good agreement with experimental data for the structural parameters gives further confidence about the chosen computational methodology.

Structure	Calculated structural parameters	Reference structural parameters
fcc-Cu	a = 3.630 Å	a = 3.597 ± 0.004 Å (ref. 111)
Cu2O	a = 4.272 Å	a = 4.268 Å (ref. 111)
CuO	a = 4.620 Å, b = 3.515 Å, c = 5.141 Å, β = 98.28°	a = 4.684 Å, b = 3.423 Å, c = 5.129 Å, β = 99.54° (ref. 111)
hcp-Zn	a = b = 2.683 Å, c = 4.812 Å	a = b = 2.665 Å, c = 4.947 Å (ref. 112)
α-Ga	a = 4.597 Å, b = 7.761 Å, c = 4.593 Å	a = 4.520 Å, b = 7.663 Å, c = 4.526 Å (ref. 113)
ZnO	a = b = 3.256 Å, c = 5.237 Å	a = b = 3.250 Å, c = 5.207 Å (ref. 114)
β-Ga2O3	a = 12.280 Å, b = 3.070 Å, c = 5.867 Å, β = 103.78°	a = 12.225 Å, b = 3.040 Å, c = 5.809 Å, β = 103.8° (ref. 114)