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

From: A machine learning platform for the discovery of materials

Name Example AFLOW Materials Project
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_typea 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
  1. a Post processing applied
  2. bSourced from associated files