Table 3 Collated attribute set with example values and accompanying data source

Species

CaCuGeO

Species

Full_formula

Compound

Ca2Cu2Ge4O12

Compound

Full_formula ^a

Band gap

1.2007

EGap

Band_gap

Density

4.60489

Density

Density

DFT type

1

dft_type^a

If is_hubbard = true then PAW_PBE+U, else PAW_PBE

Energy

\(-\)121.07

Energy_cell

Energy

Energy per Atom

\(-\)6.05349

Energy_atom

Energy_per_atom

Fermi energy

3.4726

^b

N/A

Gap type

InsulatorIndirect

Egap_type

N/A

Geometry A

6.949605

Geometry ^a

N/A

Geometry B

6.949605

Geometry ^a

N/A

Geometry C

5.44499

Geometry ^a

N/A

Geometry alpha

76.82593

Geometry ^a

N/A

Geometry beta

76.82593

Geometry ^a

N/A

Geometry gamma

83.10932

Geometry ^a

N/A

K-Space

\(\Gamma\)-Y-F-L-Z-...-N-Z-\(F_{1}\)

kpoints ^a

N/A

Number of atoms

20

natoms

nsites

Space group

15

Spacegroup_orig

Spacegroup

Volume

248.674

Volume_cell

Volume