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Table 4 Full feature set with example values and accompanying units

Name	Example	Units	Data type	Aggregated	Calculated
Species	CaCuGeO		String	Yes	No
Compound	Ca2Cu2Ge4O12		String	Yes	No
Band gap	1.2007	eV	Double	Yes	No
Density	4.60489	eV	Double	Yes	No
DFT type	1		Int32	Yes	No
Energy	− 121.07	eV	Double	Yes	No
Energy per Atom	− 6.05349	eV	Double	Yes	No
Fermi energy	3.4726	eV	Double	Yes	No
Gap type	InsulatorIndirect		String	Yes	No
Geometry A	6.949605	Å	Double	Yes	No
Geometry B	6.949605	Å	Double	Yes	No
Geometry C	5.44499	Å	Double	Yes	No
Geometry alpha	76.82593	Degrees	Double	Yes	No
Geometry beta	76.82593	Degrees	Double	Yes	No
Geometry gamma	83.10932	Degrees	Double	Yes	No
K\(-\)Space	\(\Gamma\)-Y-F-L-Z-...-N-Z-\(F_{1}\)		String	Yes	No
Number of atoms	20		Int32	Yes	No
Space group	15		Int32	Yes	No
Volume	248.674	Å\(^{3}\) or \(\hbox {Bohr}^{3}\) [18]	Double	Yes	No
Effective mass	0 or NULL		Double	No	Yes
Total atomic weight	689.756		Double	No	Yes
Total chemical potential	− 8390.4896		Double	No	Yes
Total electron affinity	24.9832632		Double	No	Yes
Total electro negativity	6.19191658	kJ/mol	Double	No	Yes
Total ionisation energy	222.6934	eV	Double	No	Yes
Total density	42.309148	eV	Double	No	Yes
Total number of S Orbitals	56		Int32	No	Yes
Total number of P Orbitals	96		Int32	No	Yes
Total number of D Orbitals	30		Int32	No	Yes
Total number of F Orbitals	0		Int32	No	Yes
Total number of electrons	322		Int32	No	Yes
Total number of S electrons	110		Int32	No	Yes
Total number of P electrons	152		Int32	No	Yes
Total number of D electrons	60		Int32	No	Yes
Total number of F electrons	0		Int32	No	Yes
Valence electrons	94		Int32	No	Yes

ISSN: 1758-2946